Materials id 14506 / Al7Te10 / R32 (155)

Phonon band structure

../../_images/mp-14506-band.png

Phonon DOS

../../_images/mp-14506-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14506-tprops.png

POSCAR.yaml

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

lattice:
- [    14.4092351500000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -7.2046175699999999,    12.4787637000000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.8476873699999992 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.2549442800000000,  0.4731296500000000,  0.8958686600000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.5268703500000000,  0.7818146300000000,  0.8958686600000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.2181853700000000,  0.7450557200000000,  0.8958686600000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.4117223900000000,  0.5515187000000000,  0.4374646700000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.4484813000000000,  0.8602036900000000,  0.4374646700000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.1397963100000000,  0.5882776100000000,  0.4374646700000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.0054706500000000,  0.5908155899999999,  0.2492997300000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.4091844100000000,  0.4146550500000000,  0.2492997300000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.5853449500000000,  0.9945293500000000,  0.2492997300000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.6611960200000000,  0.9186782900000000,  0.0840336000000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.0813217100000000,  0.7425177400000000,  0.0840336000000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.2574822600000000,  0.3388039800000000,  0.0840336000000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0945869600000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2387463700000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.9216109400000000,  0.8064629800000001,  0.2292019900000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.1935370200000000,  0.1151479600000000,  0.2292019900000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.8848520400000000,  0.0783890600000000,  0.2292019900000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.0783890600000000,  0.8848520400000000,  0.7707980100000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.1151479600000000,  0.1935370200000000,  0.7707980100000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.8064629800000001,  0.9216109400000000,  0.7707980100000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.6721373200000000,  0.9241489300000000,  0.5826330600000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.0758510700000000,  0.7479883800000000,  0.5826330600000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.2520116200000000,  0.3278626800000000,  0.5826330600000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.3278626800000000,  0.2520116200000000,  0.4173669400000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.7479883800000000,  0.0758510700000000,  0.4173669400000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.9241489300000000,  0.6721373200000000,  0.4173669400000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4279203000000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5720797000000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.5882776100000000,  0.1397963100000000,  0.5625353300000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.8602036900000000,  0.4484813000000000,  0.5625353300000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.5515187000000000,  0.4117223900000000,  0.5625353300000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.7450557200000000,  0.2181853700000000,  0.1041313400000000 ]
  mass: 26.981539
- symbol: Al # 33
  coordinates: [  0.7818146300000000,  0.5268703500000000,  0.1041313400000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.4731296500000000,  0.2549442800000000,  0.1041313400000000 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.3388039800000000,  0.2574822600000000,  0.9159664000000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.7425177400000000,  0.0813217100000000,  0.9159664000000000 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.9186782900000000,  0.6611960200000000,  0.9159664000000000 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.9945293500000000,  0.5853449500000000,  0.7507002699999999 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.4146550500000000,  0.4091844100000000,  0.7507002699999999 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.5908155899999999,  0.0054706500000000,  0.7507002699999999 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7612536300000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9054130400000000 ]
  mass: 26.981539
- symbol: Te # 43
  coordinates: [  0.4692586100000000,  0.4377768700000000,  0.1051471400000000 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.9685182700000000,  0.5307413900000000,  0.1051471400000000 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.5622231300000000,  0.0314817300000000,  0.1051471400000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.6981484000000000,  0.8955564700000000,  0.2281862000000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.1974080600000000,  0.3018516000000000,  0.2281862000000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.1044435300000000,  0.8025919400000000,  0.2281862000000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.1958748200000000,  0.4745900500000000,  0.0373980200000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.5254099500000000,  0.7212847700000000,  0.0373980200000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.2787152300000000,  0.8041251800000000,  0.0373980200000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.4707918500000000,  0.6120485600000000,  0.2959353100000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.3879514400000000,  0.8587432800000000,  0.2959353100000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.1412567200000000,  0.5292081500000000,  0.2959353100000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.3333333300000000,  0.0784983500000000,  0.1666666700000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.9215016499999999,  0.2548349900000000,  0.1666666700000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.7451650100000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.6666666700000000,  0.1611584900000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.1721748400000000,  0.1721748400000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.4944918200000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8333048300000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5000285100000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.1359252700000000,  0.7711102000000000,  0.4384804700000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.6351849400000000,  0.8640747300000000,  0.4384804700000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.2288898000000000,  0.3648150600000000,  0.4384804700000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.3648150600000000,  0.2288898000000000,  0.5615195300000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.8640747300000000,  0.6351849400000000,  0.5615195300000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.7711102000000000,  0.1359252700000000,  0.5615195300000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.8625414900000000,  0.8079233800000000,  0.3707313600000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.1920766200000000,  0.0546181000000000,  0.3707313600000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.9453819000000000,  0.1374585100000000,  0.3707313600000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.1374585100000000,  0.9453819000000000,  0.6292686400000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.0546181000000000,  0.1920766200000000,  0.6292686400000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.8079233800000000,  0.8625414900000000,  0.6292686400000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.0000000000000000,  0.4118316800000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.5881683200000000,  0.5881683200000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.4118316800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.3333333300000000,  0.4944918200000000,  0.6666666700000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.8388415100000000,  0.5055081800000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.1611584900000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1666381600000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8333618400000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.8025919400000000,  0.1044435300000000,  0.7718138000000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.3018516000000000,  0.1974080600000000,  0.7718138000000000 ]
  mass: 127.600000
- symbol: Te # 85
  coordinates: [  0.8955564700000000,  0.6981484000000000,  0.7718138000000000 ]
  mass: 127.600000
- symbol: Te # 86
  coordinates: [  0.0314817300000000,  0.5622231300000000,  0.8948528600000000 ]
  mass: 127.600000
- symbol: Te # 87
  coordinates: [  0.5307413900000000,  0.9685182700000000,  0.8948528600000000 ]
  mass: 127.600000
- symbol: Te # 88
  coordinates: [  0.4377768700000000,  0.4692586100000000,  0.8948528600000000 ]
  mass: 127.600000
- symbol: Te # 89
  coordinates: [  0.5292081500000000,  0.1412567200000000,  0.7040646900000000 ]
  mass: 127.600000
- symbol: Te # 90
  coordinates: [  0.8587432800000000,  0.3879514400000000,  0.7040646900000000 ]
  mass: 127.600000
- symbol: Te # 91
  coordinates: [  0.6120485600000000,  0.4707918500000000,  0.7040646900000000 ]
  mass: 127.600000
- symbol: Te # 92
  coordinates: [  0.8041251800000000,  0.2787152300000000,  0.9626019800000000 ]
  mass: 127.600000
- symbol: Te # 93
  coordinates: [  0.7212847700000000,  0.5254099500000000,  0.9626019800000000 ]
  mass: 127.600000
- symbol: Te # 94
  coordinates: [  0.4745900500000000,  0.1958748200000000,  0.9626019800000000 ]
  mass: 127.600000
- symbol: Te # 95
  coordinates: [  0.6666666700000000,  0.7451650100000000,  0.8333333300000000 ]
  mass: 127.600000
- symbol: Te # 96
  coordinates: [  0.2548349900000000,  0.9215016499999999,  0.8333333300000000 ]
  mass: 127.600000
- symbol: Te # 97
  coordinates: [  0.0784983500000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 127.600000
- symbol: Te # 98
  coordinates: [  0.0000000000000000,  0.8278251599999999,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 99
  coordinates: [  0.5055081800000000,  0.8388415100000000,  0.6666666700000000 ]
  mass: 127.600000
- symbol: Te # 100
  coordinates: [  0.8278251599999999,  0.0000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 101
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4999714900000000 ]
  mass: 127.600000
- symbol: Te # 102
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1666951700000000 ]
  mass: 127.600000
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

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