Materials id 567424 / K8NbAs5Pb / C2/c (15)

Phonon band structure

../../_images/mp-567424-band.png

Phonon DOS

../../_images/mp-567424-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-567424-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    31.5269297600000016,     0.0000000000000000,    -0.0870759100000000 ] # a
- [     0.0000000000000000,     9.3385373900000008,     0.0000000000000000 ] # b
- [    -1.2194307499999999,     0.0000000000000000,    13.3911406900000003 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.3231570800000000,  0.0375427700000000,  0.7833703200000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0400886700000000,  0.9743432000000000,  0.1185869100000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.4361401100000000,  0.1692616900000000,  0.7896565400000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.2661930500000000,  0.5435122600000000,  0.4449101900000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0198795000000000,  0.3820519300000000,  0.8928678799999999 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.2338069500000000,  0.9564877400000000,  0.5550898100000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.1768429200000000,  0.4624572300000000,  0.2166296800000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.3503348500000000,  0.8290303100000000,  0.5410393500000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.1768429200000000,  0.5375427699999999,  0.7166296800000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.3854759400000000,  0.4592013000000000,  0.6015893400000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.3503348500000000,  0.1709696900000000,  0.0410393500000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.4599113300000000,  0.4743432000000000,  0.3814130900000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.1145240600000000,  0.0407987000000000,  0.3984106600000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.1496651500000000,  0.3290303100000000,  0.9589606500000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.1496651500000000,  0.6709696900000000,  0.4589606500000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.2761135200000000,  0.6580666300000000,  0.1678115000000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.1145240600000000,  0.9592013000000000,  0.8984106600000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.0198795000000000,  0.6179480700000000,  0.3928678800000000 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.4801205000000000,  0.8820519300000000,  0.6071321200000001 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.3854759400000000,  0.5407987000000000,  0.1015893400000000 ]
  mass: 39.098300
- symbol: K  # 21
  coordinates: [  0.2761135200000000,  0.3419333700000000,  0.6678115000000000 ]
  mass: 39.098300
- symbol: K  # 22
  coordinates: [  0.0638598900000000,  0.3307383100000000,  0.2103434600000000 ]
  mass: 39.098300
- symbol: K  # 23
  coordinates: [  0.2238864800000000,  0.1580666300000000,  0.3321885000000000 ]
  mass: 39.098300
- symbol: K  # 24
  coordinates: [  0.4801205000000000,  0.1179480700000000,  0.1071321200000000 ]
  mass: 39.098300
- symbol: K  # 25
  coordinates: [  0.2338069500000000,  0.0435122600000000,  0.0550898100000000 ]
  mass: 39.098300
- symbol: K  # 26
  coordinates: [  0.2661930500000000,  0.4564877400000000,  0.9449101900000000 ]
  mass: 39.098300
- symbol: K  # 27
  coordinates: [  0.0400886700000000,  0.0256568000000000,  0.6185869100000000 ]
  mass: 39.098300
- symbol: K  # 28
  coordinates: [  0.0638598900000000,  0.6692616900000000,  0.7103434600000000 ]
  mass: 39.098300
- symbol: K  # 29
  coordinates: [  0.2238864800000000,  0.8419333700000000,  0.8321885000000000 ]
  mass: 39.098300
- symbol: K  # 30
  coordinates: [  0.3231570800000000,  0.9624572300000001,  0.2833703200000000 ]
  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.4599113300000000,  0.5256568000000000,  0.8814130900000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.4361401100000000,  0.8307383100000000,  0.2896565400000000 ]
  mass: 39.098300
- symbol: K  # 33
  coordinates: [  0.8231570800000000,  0.5375427699999999,  0.7833703200000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.5400886700000000,  0.4743432000000000,  0.1185869100000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.9361401100000000,  0.6692616900000000,  0.7896565400000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.7661930500000000,  0.0435122600000000,  0.4449101900000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.5198795000000000,  0.8820519300000000,  0.8928678799999999 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.7338069500000000,  0.4564877400000000,  0.5550898100000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.6768429200000000,  0.9624572300000001,  0.2166296800000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.8503348500000000,  0.3290303100000000,  0.5410393500000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.6768429200000000,  0.0375427700000000,  0.7166296800000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.8854759400000000,  0.9592013000000000,  0.6015893400000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.8503348500000000,  0.6709696900000000,  0.0410393500000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.9599113300000000,  0.9743432000000000,  0.3814130900000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.6145240600000000,  0.5407987000000000,  0.3984106600000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.6496651500000000,  0.8290303100000000,  0.9589606500000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.6496651500000000,  0.1709696900000000,  0.4589606500000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.7761135200000000,  0.1580666300000000,  0.1678115000000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.6145240600000000,  0.4592013000000000,  0.8984106600000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.5198795000000000,  0.1179480700000000,  0.3928678800000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.9801205000000000,  0.3820519300000000,  0.6071321200000001 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.8854759400000000,  0.0407987000000000,  0.1015893400000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.7761135200000000,  0.8419333700000000,  0.6678115000000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.5638598900000000,  0.8307383100000000,  0.2103434600000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.7238864800000000,  0.6580666300000000,  0.3321885000000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.9801205000000000,  0.6179480700000000,  0.1071321200000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.7338069500000000,  0.5435122600000000,  0.0550898100000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.7661930500000000,  0.9564877400000000,  0.9449101900000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.5400886700000000,  0.5256568000000000,  0.6185869100000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.5638598900000000,  0.1692616900000000,  0.7103434600000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.7238864800000000,  0.3419333700000000,  0.8321885000000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.8231570800000000,  0.4624572300000000,  0.2833703200000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.9599113300000000,  0.0256568000000000,  0.8814130900000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.9361401100000000,  0.3307383100000000,  0.2896565400000000 ]
  mass: 39.098300
- symbol: Nb # 65
  coordinates: [  0.1568400100000000,  0.1589033900000000,  0.6826260700000000 ]
  mass: 92.906380
- symbol: Nb # 66
  coordinates: [  0.1568400100000000,  0.8410966100000000,  0.1826260700000000 ]
  mass: 92.906380
- symbol: Nb # 67
  coordinates: [  0.3431599900000000,  0.3410966100000000,  0.3173739300000000 ]
  mass: 92.906380
- symbol: Nb # 68
  coordinates: [  0.3431599900000000,  0.6589033900000000,  0.8173739300000000 ]
  mass: 92.906380
- symbol: Nb # 69
  coordinates: [  0.6568400100000000,  0.6589033900000000,  0.6826260700000000 ]
  mass: 92.906380
- symbol: Nb # 70
  coordinates: [  0.6568400100000000,  0.3410966100000000,  0.1826260700000000 ]
  mass: 92.906380
- symbol: Nb # 71
  coordinates: [  0.8431599900000000,  0.8410966100000000,  0.3173739300000000 ]
  mass: 92.906380
- symbol: Nb # 72
  coordinates: [  0.8431599900000000,  0.1589033900000000,  0.8173739300000000 ]
  mass: 92.906380
- symbol: As # 73
  coordinates: [  0.3586411600000000,  0.4015788700000000,  0.8492238300000000 ]
  mass: 74.921600
- symbol: As # 74
  coordinates: [  0.2843376400000000,  0.3155054700000000,  0.1845607600000000 ]
  mass: 74.921600
- symbol: As # 75
  coordinates: [  0.1765364400000000,  0.2925648200000000,  0.5285345000000000 ]
  mass: 74.921600
- symbol: As # 76
  coordinates: [  0.3234635600000000,  0.7925648199999999,  0.9714655000000000 ]
  mass: 74.921600
- symbol: As # 77
  coordinates: [  0.0933596900000000,  0.7075252400000001,  0.2379606500000000 ]
  mass: 74.921600
- symbol: As # 78
  coordinates: [  0.2156623600000000,  0.8155054700000000,  0.3154392400000000 ]
  mass: 74.921600
- symbol: As # 79
  coordinates: [  0.0285833800000000,  0.2432110500000000,  0.4219262600000000 ]
  mass: 74.921600
- symbol: As # 80
  coordinates: [  0.4714166200000000,  0.7432110500000000,  0.0780737400000000 ]
  mass: 74.921600
- symbol: As # 81
  coordinates: [  0.0285833800000000,  0.7567889500000000,  0.9219262600000000 ]
  mass: 74.921600
- symbol: As # 82
  coordinates: [  0.3586411600000000,  0.5984211300000000,  0.3492238300000000 ]
  mass: 74.921600
- symbol: As # 83
  coordinates: [  0.0933596900000000,  0.2924747600000000,  0.7379606500000000 ]
  mass: 74.921600
- symbol: As # 84
  coordinates: [  0.2156623600000000,  0.1844945300000000,  0.8154392400000000 ]
  mass: 74.921600
- symbol: As # 85
  coordinates: [  0.2843376400000000,  0.6844945300000000,  0.6845607600000000 ]
  mass: 74.921600
- symbol: As # 86
  coordinates: [  0.1413588400000000,  0.9015788700000000,  0.6507761700000000 ]
  mass: 74.921600
- symbol: As # 87
  coordinates: [  0.4714166200000000,  0.2567889500000000,  0.5780737400000000 ]
  mass: 74.921600
- symbol: As # 88
  coordinates: [  0.3234635600000000,  0.2074351800000000,  0.4714655000000000 ]
  mass: 74.921600
- symbol: As # 89
  coordinates: [  0.1765364400000000,  0.7074351800000001,  0.0285345000000000 ]
  mass: 74.921600
- symbol: As # 90
  coordinates: [  0.4066403100000000,  0.2075252400000000,  0.2620393500000000 ]
  mass: 74.921600
- symbol: As # 91
  coordinates: [  0.1413588400000000,  0.0984211300000000,  0.1507761700000000 ]
  mass: 74.921600
- symbol: As # 92
  coordinates: [  0.4066403100000000,  0.7924747599999999,  0.7620393500000000 ]
  mass: 74.921600
- symbol: As # 93
  coordinates: [  0.8586411600000000,  0.9015788700000000,  0.8492238300000000 ]
  mass: 74.921600
- symbol: As # 94
  coordinates: [  0.7843376399999999,  0.8155054700000000,  0.1845607600000000 ]
  mass: 74.921600
- symbol: As # 95
  coordinates: [  0.6765364400000000,  0.7925648199999999,  0.5285345000000000 ]
  mass: 74.921600
- symbol: As # 96
  coordinates: [  0.8234635600000000,  0.2925648200000000,  0.9714655000000000 ]
  mass: 74.921600
- symbol: As # 97
  coordinates: [  0.5933596900000000,  0.2075252400000000,  0.2379606500000000 ]
  mass: 74.921600
- symbol: As # 98
  coordinates: [  0.7156623600000001,  0.3155054700000000,  0.3154392400000000 ]
  mass: 74.921600
- symbol: As # 99
  coordinates: [  0.5285833800000000,  0.7432110500000000,  0.4219262600000000 ]
  mass: 74.921600
- symbol: As # 100
  coordinates: [  0.9714166200000000,  0.2432110500000000,  0.0780737400000000 ]
  mass: 74.921600
- symbol: As # 101
  coordinates: [  0.5285833800000000,  0.2567889500000000,  0.9219262600000000 ]
  mass: 74.921600
- symbol: As # 102
  coordinates: [  0.8586411600000000,  0.0984211300000000,  0.3492238300000000 ]
  mass: 74.921600
- symbol: As # 103
  coordinates: [  0.5933596900000000,  0.7924747599999999,  0.7379606500000000 ]
  mass: 74.921600
- symbol: As # 104
  coordinates: [  0.7156623600000001,  0.6844945300000000,  0.8154392400000000 ]
  mass: 74.921600
- symbol: As # 105
  coordinates: [  0.7843376399999999,  0.1844945300000000,  0.6845607600000000 ]
  mass: 74.921600
- symbol: As # 106
  coordinates: [  0.6413588400000000,  0.4015788700000000,  0.6507761700000000 ]
  mass: 74.921600
- symbol: As # 107
  coordinates: [  0.9714166200000000,  0.7567889500000000,  0.5780737400000000 ]
  mass: 74.921600
- symbol: As # 108
  coordinates: [  0.8234635600000000,  0.7074351800000001,  0.4714655000000000 ]
  mass: 74.921600
- symbol: As # 109
  coordinates: [  0.6765364400000000,  0.2074351800000000,  0.0285345000000000 ]
  mass: 74.921600
- symbol: As # 110
  coordinates: [  0.9066403100000000,  0.7075252400000001,  0.2620393500000000 ]
  mass: 74.921600
- symbol: As # 111
  coordinates: [  0.6413588400000000,  0.5984211300000000,  0.1507761700000000 ]
  mass: 74.921600
- symbol: As # 112
  coordinates: [  0.9066403100000000,  0.2924747600000000,  0.7620393500000000 ]
  mass: 74.921600
- symbol: Pb # 113
  coordinates: [  0.4093334100000000,  0.1150564500000000,  0.4632758500000000 ]
  mass: 207.200000
- symbol: Pb # 114
  coordinates: [  0.0906665900000000,  0.3849435500000000,  0.5367241500000000 ]
  mass: 207.200000
- symbol: Pb # 115
  coordinates: [  0.4093334100000000,  0.8849435500000000,  0.9632758500000000 ]
  mass: 207.200000
- symbol: Pb # 116
  coordinates: [  0.0906665900000000,  0.6150564500000000,  0.0367241500000000 ]
  mass: 207.200000
- symbol: Pb # 117
  coordinates: [  0.9093334100000000,  0.6150564500000000,  0.4632758500000000 ]
  mass: 207.200000
- symbol: Pb # 118
  coordinates: [  0.5906665900000000,  0.8849435500000000,  0.5367241500000000 ]
  mass: 207.200000
- symbol: Pb # 119
  coordinates: [  0.9093334100000000,  0.3849435500000000,  0.9632758500000000 ]
  mass: 207.200000
- symbol: Pb # 120
  coordinates: [  0.5906665900000000,  0.1150564500000000,  0.0367241500000000 ]
  mass: 207.200000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license