Materials id 540653 / SrAlF5 / I4 (79)

Phonon band structure

../../_images/mp-540653-band.png

Phonon DOS

../../_images/mp-540653-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540653-tprops.png

POSCAR.yaml

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

lattice:
- [    14.1503283999999994,    -0.0000000100000000,     0.0000000000000000 ] # a
- [     0.0000000100000000,    14.1503283999999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.1457167100000003 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.4487925600000000,  0.7233338900000000,  0.5047813500000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.7766661100000000,  0.9487925600000000,  0.0047813500000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.2233338900000000,  0.0512074400000000,  0.0047813500000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.5512074400000000,  0.2766661100000000,  0.5047813500000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.7532092900000000,  0.0682599300000000,  0.5047927400000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.4317400700000000,  0.2532092900000000,  0.0047927400000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.5682599300000000,  0.7467907100000000,  0.0047927400000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.2467907100000000,  0.9317400700000000,  0.5047927400000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.9487925600000000,  0.2233338900000000,  0.0047813500000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.2766661100000000,  0.4487925600000000,  0.5047813500000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.7233338900000000,  0.5512074400000000,  0.5047813500000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.0512074400000000,  0.7766661100000000,  0.0047813500000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.2532092900000000,  0.5682599300000000,  0.0047927400000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.9317400700000000,  0.7532092900000000,  0.5047927400000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.0682599300000000,  0.2467907100000000,  0.5047927400000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.7467907100000000,  0.4317400700000000,  0.0047927400000000 ]
  mass: 87.620000
- symbol: Al # 17
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7571834700000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2525712500000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0047780200000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5047780200000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.6658971800000000,  0.1828024800000000,  0.0047771700000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.3171975200000000,  0.1658971800000000,  0.5047771700000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.6828024800000000,  0.8341028200000000,  0.5047771700000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.3341028200000000,  0.8171975200000000,  0.0047771700000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2571834700000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7525712500000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5047780200000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0047780200000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.1658971800000000,  0.6828024800000000,  0.5047771700000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.8171975200000000,  0.6658971800000000,  0.0047771700000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.1828024800000000,  0.3341028200000000,  0.0047771700000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.8341028200000000,  0.3171975200000000,  0.5047771700000000 ]
  mass: 26.981539
- symbol: F  # 33
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0048772100000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0048789600000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.8796075400000000,  0.0399020900000000,  0.2481073300000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.4600979100000000,  0.3796075400000000,  0.7481073300000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.5399020900000000,  0.6203924600000000,  0.7481073300000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.1203924600000000,  0.9600979100000000,  0.2481073300000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.8796236900000000,  0.0399540900000000,  0.7616499900000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.4600459100000000,  0.3796236900000000,  0.2616499900000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.5399540900000001,  0.6203763100000000,  0.2616499900000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.1203763100000000,  0.9600459099999999,  0.7616499900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2547752500000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7547752500000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.5536616800000000,  0.1149250700000000,  0.0047868500000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.3850749300000000,  0.0536616800000000,  0.5047868500000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.6149250700000000,  0.9463383200000000,  0.5047868500000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.4463383200000000,  0.8850749300000000,  0.0047868500000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.5657994000000000,  0.1093998700000000,  0.5047692499999999 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.3906001300000000,  0.0657994000000000,  0.0047692500000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.6093998700000000,  0.9342006000000000,  0.0047692500000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.4342006000000000,  0.8906001300000000,  0.5047692499999999 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.6054476400000000,  0.2552862300000000,  0.1778553500000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.2447137700000000,  0.1054476400000000,  0.6778553500000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.7552862299999999,  0.8945523600000000,  0.6778553500000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.3945523600000000,  0.7447137700000001,  0.1778553500000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.6054590700000000,  0.2552660900000000,  0.8316558900000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.2447339100000000,  0.1054590700000000,  0.3316558900000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.7552660900000000,  0.8945409300000000,  0.3316558900000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.3945409300000000,  0.7447339100000000,  0.8316558900000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.7103460300000000,  0.1010109200000000,  0.1780631400000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.3989890800000000,  0.2103460300000000,  0.6780631400000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.6010109200000000,  0.7896539700000000,  0.6780631400000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.2896539700000000,  0.8989890800000000,  0.1780631400000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.7103353000000000,  0.1009937300000000,  0.8314982200000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.3990062700000000,  0.2103353000000000,  0.3314982200000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.6009937300000000,  0.7896647000000000,  0.3314982200000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.2896647000000000,  0.8990062700000000,  0.8314982200000000 ]
  mass: 18.998403
- symbol: F  # 69
  coordinates: [  0.2695551800000000,  0.7559255400000000,  0.5047649300000000 ]
  mass: 18.998403
- symbol: F  # 70
  coordinates: [  0.7440744600000000,  0.7695551800000000,  0.0047649300000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.2559255400000000,  0.2304448200000000,  0.0047649300000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.7304448200000000,  0.2440744600000000,  0.5047649300000000 ]
  mass: 18.998403
- symbol: F  # 73
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5048772100000000 ]
  mass: 18.998403
- symbol: F  # 74
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5048789600000000 ]
  mass: 18.998403
- symbol: F  # 75
  coordinates: [  0.3796075400000000,  0.5399020900000000,  0.7481073300000000 ]
  mass: 18.998403
- symbol: F  # 76
  coordinates: [  0.9600979100000000,  0.8796075400000000,  0.2481073300000000 ]
  mass: 18.998403
- symbol: F  # 77
  coordinates: [  0.0399020900000000,  0.1203924600000000,  0.2481073300000000 ]
  mass: 18.998403
- symbol: F  # 78
  coordinates: [  0.6203924600000000,  0.4600979100000000,  0.7481073300000000 ]
  mass: 18.998403
- symbol: F  # 79
  coordinates: [  0.3796236900000000,  0.5399540900000001,  0.2616499900000000 ]
  mass: 18.998403
- symbol: F  # 80
  coordinates: [  0.9600459099999999,  0.8796236900000000,  0.7616499900000000 ]
  mass: 18.998403
- symbol: F  # 81
  coordinates: [  0.0399540900000000,  0.1203763100000000,  0.7616499900000000 ]
  mass: 18.998403
- symbol: F  # 82
  coordinates: [  0.6203763100000000,  0.4600459100000000,  0.2616499900000000 ]
  mass: 18.998403
- symbol: F  # 83
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7547752500000000 ]
  mass: 18.998403
- symbol: F  # 84
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2547752500000000 ]
  mass: 18.998403
- symbol: F  # 85
  coordinates: [  0.0536616800000000,  0.6149250700000000,  0.5047868500000000 ]
  mass: 18.998403
- symbol: F  # 86
  coordinates: [  0.8850749300000000,  0.5536616800000000,  0.0047868500000000 ]
  mass: 18.998403
- symbol: F  # 87
  coordinates: [  0.1149250700000000,  0.4463383200000000,  0.0047868500000000 ]
  mass: 18.998403
- symbol: F  # 88
  coordinates: [  0.9463383200000000,  0.3850749300000000,  0.5047868500000000 ]
  mass: 18.998403
- symbol: F  # 89
  coordinates: [  0.0657994000000000,  0.6093998700000000,  0.0047692500000000 ]
  mass: 18.998403
- symbol: F  # 90
  coordinates: [  0.8906001300000000,  0.5657994000000000,  0.5047692499999999 ]
  mass: 18.998403
- symbol: F  # 91
  coordinates: [  0.1093998700000000,  0.4342006000000000,  0.5047692499999999 ]
  mass: 18.998403
- symbol: F  # 92
  coordinates: [  0.9342006000000000,  0.3906001300000000,  0.0047692500000000 ]
  mass: 18.998403
- symbol: F  # 93
  coordinates: [  0.1054476400000000,  0.7552862299999999,  0.6778553500000000 ]
  mass: 18.998403
- symbol: F  # 94
  coordinates: [  0.7447137700000001,  0.6054476400000000,  0.1778553500000000 ]
  mass: 18.998403
- symbol: F  # 95
  coordinates: [  0.2552862300000000,  0.3945523600000000,  0.1778553500000000 ]
  mass: 18.998403
- symbol: F  # 96
  coordinates: [  0.8945523600000000,  0.2447137700000000,  0.6778553500000000 ]
  mass: 18.998403
- symbol: F  # 97
  coordinates: [  0.1054590700000000,  0.7552660900000000,  0.3316558900000000 ]
  mass: 18.998403
- symbol: F  # 98
  coordinates: [  0.7447339100000000,  0.6054590700000000,  0.8316558900000000 ]
  mass: 18.998403
- symbol: F  # 99
  coordinates: [  0.2552660900000000,  0.3945409300000000,  0.8316558900000000 ]
  mass: 18.998403
- symbol: F  # 100
  coordinates: [  0.8945409300000000,  0.2447339100000000,  0.3316558900000000 ]
  mass: 18.998403
- symbol: F  # 101
  coordinates: [  0.2103460300000000,  0.6010109200000000,  0.6780631400000000 ]
  mass: 18.998403
- symbol: F  # 102
  coordinates: [  0.8989890800000000,  0.7103460300000000,  0.1780631400000000 ]
  mass: 18.998403
- symbol: F  # 103
  coordinates: [  0.1010109200000000,  0.2896539700000000,  0.1780631400000000 ]
  mass: 18.998403
- symbol: F  # 104
  coordinates: [  0.7896539700000000,  0.3989890800000000,  0.6780631400000000 ]
  mass: 18.998403
- symbol: F  # 105
  coordinates: [  0.2103353000000000,  0.6009937300000000,  0.3314982200000000 ]
  mass: 18.998403
- symbol: F  # 106
  coordinates: [  0.8990062700000000,  0.7103353000000000,  0.8314982200000000 ]
  mass: 18.998403
- symbol: F  # 107
  coordinates: [  0.1009937300000000,  0.2896647000000000,  0.8314982200000000 ]
  mass: 18.998403
- symbol: F  # 108
  coordinates: [  0.7896647000000000,  0.3990062700000000,  0.3314982200000000 ]
  mass: 18.998403
- symbol: F  # 109
  coordinates: [  0.7695551800000000,  0.2559255400000000,  0.0047649300000000 ]
  mass: 18.998403
- symbol: F  # 110
  coordinates: [  0.2440744600000000,  0.2695551800000000,  0.5047649300000000 ]
  mass: 18.998403
- symbol: F  # 111
  coordinates: [  0.7559255400000000,  0.7304448200000000,  0.5047649300000000 ]
  mass: 18.998403
- symbol: F  # 112
  coordinates: [  0.2304448200000000,  0.7440744600000000,  0.0047649300000000 ]
  mass: 18.998403
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

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