Materials id 530262 / Li15Cr2N9 / Pna2_1 (33)

Phonon band structure

../../_images/mp-530262-band.png

Phonon DOS

../../_images/mp-530262-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-530262-tprops.png

POSCAR.yaml

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

lattice:
- [     9.2562382900000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.0848044600000009,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.0791371099999996 ] # c
points:
- symbol: Cr # 1
  coordinates: [  0.5041007000000000,  0.0810119800000000,  0.0781061100000000 ]
  mass: 51.996100
- symbol: Cr # 2
  coordinates: [  0.5040491200000000,  0.5781160300000000,  0.9185453400000000 ]
  mass: 51.996100
- symbol: Cr # 3
  coordinates: [  0.4958993000000000,  0.9189880200000000,  0.5781061100000000 ]
  mass: 51.996100
- symbol: Cr # 4
  coordinates: [  0.4959508800000000,  0.4218839700000000,  0.4185453400000000 ]
  mass: 51.996100
- symbol: Cr # 5
  coordinates: [  0.9958993000000000,  0.5810119800000000,  0.5781061100000000 ]
  mass: 51.996100
- symbol: Cr # 6
  coordinates: [  0.9959508800000000,  0.0781160300000000,  0.4185453400000000 ]
  mass: 51.996100
- symbol: Cr # 7
  coordinates: [  0.0041007000000000,  0.4189880200000000,  0.0781061100000000 ]
  mass: 51.996100
- symbol: Cr # 8
  coordinates: [  0.0040491200000000,  0.9218839700000000,  0.9185453400000000 ]
  mass: 51.996100
- symbol: Li # 9
  coordinates: [  0.7487962800000000,  0.7428699800000000,  0.7491393500000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.7425905100000000,  0.0894381800000000,  0.7789221700000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.7427330400000000,  0.2799505300000000,  0.9097968200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.7424648700000001,  0.2158953900000000,  0.5877137600000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.7427773100000000,  0.4126355900000000,  0.7156582000000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.7128667000000000,  0.0628106500000000,  0.4047498400000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.7323978600000000,  0.5992184400000000,  0.5626777700000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.7198060400000000,  0.9019656200000000,  0.9289700500000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.7398234700000000,  0.4265154900000000,  0.1027891700000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.5171310500000000,  0.7735207500000000,  0.0832525000000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.5151982200000000,  0.5956654700000000,  0.2344689600000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.5149779100000000,  0.9185890300000000,  0.2674339400000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.5145617900000000,  0.7401083899999999,  0.4062862800000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.5003556100000000,  0.2292914500000000,  0.2705945000000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.4996443900000000,  0.7707085500000000,  0.7705945000000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.5018655000000000,  0.3990189900000000,  0.0993743500000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.4981345000000000,  0.6009810100000000,  0.5993743499999999 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.4850220900000000,  0.0814109700000000,  0.7674339400000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.4854382100000000,  0.2598916100000000,  0.9062862800000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.4828689500000000,  0.2264792500000000,  0.5832525000000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.4848017800000000,  0.4043345300000000,  0.7344689599999999 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.2801939600000000,  0.0980343800000000,  0.4289700500000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.2871333000000000,  0.9371893500000000,  0.9047498400000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.2601765300000000,  0.5734845100000000,  0.6027891700000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.2676021400000000,  0.4007815600000000,  0.0626777700000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.2572669600000000,  0.7200494700000000,  0.4097968200000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.2574094900000000,  0.9105618200000000,  0.2789221700000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.2572226900000000,  0.5873644099999999,  0.2156582000000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.2575351300000000,  0.7841046100000000,  0.0877137600000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.2487962800000000,  0.7571300200000000,  0.7491393500000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.2512037200000000,  0.2571300200000000,  0.2491393500000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.2427330400000000,  0.2200494700000000,  0.9097968200000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.2427773100000000,  0.0873644100000000,  0.7156582000000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.2425905100000000,  0.4105618200000000,  0.7789221700000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.2424648700000000,  0.2841046100000000,  0.5877137600000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.2198060400000000,  0.5980343800000000,  0.9289700500000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.2128667000000000,  0.4371893500000000,  0.4047498400000000 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.2398234700000000,  0.0734845100000000,  0.1027891700000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.2323978600000000,  0.9007815600000000,  0.5626777700000000 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.0149779100000000,  0.5814109700000000,  0.2674339400000000 ]
  mass: 6.941000
- symbol: Li # 49
  coordinates: [  0.0145617900000000,  0.7598916100000001,  0.4062862800000000 ]
  mass: 6.941000
- symbol: Li # 50
  coordinates: [  0.0171310500000000,  0.7264792500000000,  0.0832525000000000 ]
  mass: 6.941000
- symbol: Li # 51
  coordinates: [  0.0151982200000000,  0.9043345300000000,  0.2344689600000000 ]
  mass: 6.941000
- symbol: Li # 52
  coordinates: [  0.0018655000000000,  0.1009810100000000,  0.0993743500000000 ]
  mass: 6.941000
- symbol: Li # 53
  coordinates: [  0.9981345000000000,  0.8990189900000000,  0.5993743499999999 ]
  mass: 6.941000
- symbol: Li # 54
  coordinates: [  0.0003556100000000,  0.2707085500000000,  0.2705945000000000 ]
  mass: 6.941000
- symbol: Li # 55
  coordinates: [  0.9996443900000000,  0.7292914500000000,  0.7705945000000000 ]
  mass: 6.941000
- symbol: Li # 56
  coordinates: [  0.9828689500000000,  0.2735207500000000,  0.5832525000000000 ]
  mass: 6.941000
- symbol: Li # 57
  coordinates: [  0.9848017800000000,  0.0956654700000000,  0.7344689599999999 ]
  mass: 6.941000
- symbol: Li # 58
  coordinates: [  0.9850220900000000,  0.4185890300000000,  0.7674339400000000 ]
  mass: 6.941000
- symbol: Li # 59
  coordinates: [  0.9854382100000000,  0.2401083900000000,  0.9062862800000000 ]
  mass: 6.941000
- symbol: Li # 60
  coordinates: [  0.7676021400000000,  0.0992184400000000,  0.0626777700000000 ]
  mass: 6.941000
- symbol: Li # 61
  coordinates: [  0.7801939600000000,  0.4019656200000000,  0.4289700500000000 ]
  mass: 6.941000
- symbol: Li # 62
  coordinates: [  0.7871333000000000,  0.5628106500000000,  0.9047498400000000 ]
  mass: 6.941000
- symbol: Li # 63
  coordinates: [  0.7601765300000000,  0.9265154900000000,  0.6027891700000000 ]
  mass: 6.941000
- symbol: Li # 64
  coordinates: [  0.7574094900000000,  0.5894381800000000,  0.2789221700000000 ]
  mass: 6.941000
- symbol: Li # 65
  coordinates: [  0.7575351299999999,  0.7158953900000000,  0.0877137600000000 ]
  mass: 6.941000
- symbol: Li # 66
  coordinates: [  0.7572669600000000,  0.7799505300000000,  0.4097968200000000 ]
  mass: 6.941000
- symbol: Li # 67
  coordinates: [  0.7572226900000000,  0.9126355900000001,  0.2156582000000000 ]
  mass: 6.941000
- symbol: Li # 68
  coordinates: [  0.7512037200000000,  0.2428699800000000,  0.2491393500000000 ]
  mass: 6.941000
- symbol: N  # 69
  coordinates: [  0.6425985900000000,  0.7524869600000000,  0.2479424100000000 ]
  mass: 14.006700
- symbol: N  # 70
  coordinates: [  0.6249360600000000,  0.0817642100000000,  0.2113363900000000 ]
  mass: 14.006700
- symbol: N  # 71
  coordinates: [  0.6116103000000001,  0.7782202499999999,  0.5878416500000000 ]
  mass: 14.006700
- symbol: N  # 72
  coordinates: [  0.6122856500000000,  0.4118000700000000,  0.2786962600000000 ]
  mass: 14.006700
- symbol: N  # 73
  coordinates: [  0.6250135100000000,  0.7109190900000000,  0.9179050600000001 ]
  mass: 14.006700
- symbol: N  # 74
  coordinates: [  0.6056889900000000,  0.0576931200000000,  0.5904496600000000 ]
  mass: 14.006700
- symbol: N  # 75
  coordinates: [  0.6083489000000000,  0.0896829700000000,  0.9357798500000000 ]
  mass: 14.006700
- symbol: N  # 76
  coordinates: [  0.6032096600000000,  0.4194976400000000,  0.5602422000000000 ]
  mass: 14.006700
- symbol: N  # 77
  coordinates: [  0.6065072600000000,  0.4336123900000000,  0.9182274200000000 ]
  mass: 14.006700
- symbol: N  # 78
  coordinates: [  0.3934927400000000,  0.5663876100000000,  0.4182274200000000 ]
  mass: 14.006700
- symbol: N  # 79
  coordinates: [  0.3967903400000000,  0.5805023600000000,  0.0602422000000000 ]
  mass: 14.006700
- symbol: N  # 80
  coordinates: [  0.3916511000000000,  0.9103170300000000,  0.4357798500000000 ]
  mass: 14.006700
- symbol: N  # 81
  coordinates: [  0.3943110100000000,  0.9423068800000000,  0.0904496600000000 ]
  mass: 14.006700
- symbol: N  # 82
  coordinates: [  0.3749864900000000,  0.2890809100000000,  0.4179050600000000 ]
  mass: 14.006700
- symbol: N  # 83
  coordinates: [  0.3877143500000000,  0.5881999300000000,  0.7786962600000000 ]
  mass: 14.006700
- symbol: N  # 84
  coordinates: [  0.3883897000000000,  0.2217797500000000,  0.0878416500000000 ]
  mass: 14.006700
- symbol: N  # 85
  coordinates: [  0.3750639400000000,  0.9182357900000000,  0.7113363900000000 ]
  mass: 14.006700
- symbol: N  # 86
  coordinates: [  0.3574014100000000,  0.2475130400000000,  0.7479424099999999 ]
  mass: 14.006700
- symbol: N  # 87
  coordinates: [  0.1425985900000000,  0.7475130400000000,  0.2479424100000000 ]
  mass: 14.006700
- symbol: N  # 88
  coordinates: [  0.1122856500000000,  0.0881999300000000,  0.2786962600000000 ]
  mass: 14.006700
- symbol: N  # 89
  coordinates: [  0.1116103000000000,  0.7217797500000001,  0.5878416500000000 ]
  mass: 14.006700
- symbol: N  # 90
  coordinates: [  0.1249360600000000,  0.4182357900000000,  0.2113363900000000 ]
  mass: 14.006700
- symbol: N  # 91
  coordinates: [  0.1250135100000000,  0.7890809100000000,  0.9179050600000001 ]
  mass: 14.006700
- symbol: N  # 92
  coordinates: [  0.1065072600000000,  0.0663876100000000,  0.9182274200000000 ]
  mass: 14.006700
- symbol: N  # 93
  coordinates: [  0.1032096600000000,  0.0805023600000000,  0.5602422000000000 ]
  mass: 14.006700
- symbol: N  # 94
  coordinates: [  0.1083489000000000,  0.4103170300000000,  0.9357798500000000 ]
  mass: 14.006700
- symbol: N  # 95
  coordinates: [  0.1056889900000000,  0.4423068800000000,  0.5904496600000000 ]
  mass: 14.006700
- symbol: N  # 96
  coordinates: [  0.8967903400000000,  0.9194976400000000,  0.0602422000000000 ]
  mass: 14.006700
- symbol: N  # 97
  coordinates: [  0.8943110100000000,  0.5576931200000000,  0.0904496600000000 ]
  mass: 14.006700
- symbol: N  # 98
  coordinates: [  0.8916511000000000,  0.5896829700000000,  0.4357798500000000 ]
  mass: 14.006700
- symbol: N  # 99
  coordinates: [  0.8934927400000000,  0.9336123900000000,  0.4182274200000000 ]
  mass: 14.006700
- symbol: N  # 100
  coordinates: [  0.8749864900000000,  0.2109190900000000,  0.4179050600000000 ]
  mass: 14.006700
- symbol: N  # 101
  coordinates: [  0.8883896999999999,  0.2782202500000000,  0.0878416500000000 ]
  mass: 14.006700
- symbol: N  # 102
  coordinates: [  0.8750639400000000,  0.5817642100000000,  0.7113363900000000 ]
  mass: 14.006700
- symbol: N  # 103
  coordinates: [  0.8877143500000000,  0.9118000700000000,  0.7786962600000000 ]
  mass: 14.006700
- symbol: N  # 104
  coordinates: [  0.8574014100000000,  0.2524869600000000,  0.7479424099999999 ]
  mass: 14.006700
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

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