Materials id 18388 / Ga7Te10 / R32 (155)

Phonon band structure

../../_images/mp-18388-band.png

Phonon DOS

../../_images/mp-18388-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18388-tprops.png

POSCAR.yaml

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

lattice:
- [    14.2590706500000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -7.1295353300000004,    12.3487174199999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.6931618899999989 ] # c
points:
- symbol: Ga # 1
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  mass: 69.723000
- symbol: Ga # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5693606200000000 ]
  mass: 69.723000
- symbol: Ga # 3
  coordinates: [  0.2487563000000000,  0.9194125300000000,  0.5824840999999999 ]
  mass: 69.723000
- symbol: Ga # 4
  coordinates: [  0.6706562100000000,  0.7512437000000000,  0.5824840999999999 ]
  mass: 69.723000
- symbol: Ga # 5
  coordinates: [  0.0805874700000000,  0.3293437900000000,  0.5824840999999999 ]
  mass: 69.723000
- symbol: Ga # 6
  coordinates: [  0.9194125300000000,  0.2487563000000000,  0.4175159000000000 ]
  mass: 69.723000
- symbol: Ga # 7
  coordinates: [  0.3293437900000000,  0.0805874700000000,  0.4175159000000000 ]
  mass: 69.723000
- symbol: Ga # 8
  coordinates: [  0.7512437000000000,  0.6706562100000000,  0.4175159000000000 ]
  mass: 69.723000
- symbol: Ga # 9
  coordinates: [  0.8870455500000000,  0.8072613400000000,  0.2301412300000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.9202157900000000,  0.1129544500000000,  0.2301412300000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.1927386600000000,  0.0797842100000000,  0.2301412300000000 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.8072613400000000,  0.8870455500000000,  0.7698587700000000 ]
  mass: 69.723000
- symbol: Ga # 13
  coordinates: [  0.0797842100000000,  0.1927386600000000,  0.7698587700000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.1129544500000000,  0.9202157900000000,  0.7698587700000000 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7639727200000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9026939500000000 ]
  mass: 69.723000
- symbol: Ga # 17
  coordinates: [  0.9154229699999999,  0.2527458600000000,  0.9158174400000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.3373228800000000,  0.0845770300000000,  0.9158174400000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.7472541400000000,  0.6626771200000000,  0.9158174400000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.5860791900000000,  0.5820896400000000,  0.7508492300000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.9960104500000000,  0.4139208100000000,  0.7508492300000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.4179103600000000,  0.0039895500000000,  0.7508492300000000 ]
  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.5537122200000000,  0.1405946800000000,  0.5634745600000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.5868824600000000,  0.4462877800000000,  0.5634745600000000 ]
  mass: 69.723000
- symbol: Ga # 25
  coordinates: [  0.8594053200000000,  0.4131175400000000,  0.5634745600000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.4739280100000000,  0.2203788900000000,  0.1031921100000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.7464508800000000,  0.5260719900000000,  0.1031921100000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.7796211100000000,  0.2535491200000000,  0.1031921100000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0973060500000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2360272800000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.5820896400000000,  0.5860791900000000,  0.2491507700000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.0039895500000000,  0.4179103600000000,  0.2491507700000000 ]
  mass: 69.723000
- symbol: Ga # 33
  coordinates: [  0.4139208100000000,  0.9960104500000000,  0.2491507700000000 ]
  mass: 69.723000
- symbol: Ga # 34
  coordinates: [  0.2527458600000000,  0.9154229699999999,  0.0841825600000000 ]
  mass: 69.723000
- symbol: Ga # 35
  coordinates: [  0.6626771200000000,  0.7472541400000000,  0.0841825600000000 ]
  mass: 69.723000
- symbol: Ga # 36
  coordinates: [  0.0845770300000000,  0.3373228800000000,  0.0841825600000000 ]
  mass: 69.723000
- symbol: Ga # 37
  coordinates: [  0.2203788900000000,  0.4739280100000000,  0.8968078900000001 ]
  mass: 69.723000
- symbol: Ga # 38
  coordinates: [  0.2535491200000000,  0.7796211100000000,  0.8968078900000001 ]
  mass: 69.723000
- symbol: Ga # 39
  coordinates: [  0.5260719900000000,  0.7464508800000000,  0.8968078900000001 ]
  mass: 69.723000
- symbol: Ga # 40
  coordinates: [  0.1405946800000000,  0.5537122200000000,  0.4365254400000000 ]
  mass: 69.723000
- symbol: Ga # 41
  coordinates: [  0.4131175400000000,  0.8594053200000000,  0.4365254400000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.4462877800000000,  0.5868824600000000,  0.4365254400000000 ]
  mass: 69.723000
- symbol: Te # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1635518600000000 ]
  mass: 127.600000
- symbol: Te # 44
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8364481400000000 ]
  mass: 127.600000
- symbol: Te # 45
  coordinates: [  0.5014274000000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.4985726000000000,  0.1652392600000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.3333333300000000,  0.8347607400000000,  0.6666666700000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.5916847800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.4083152200000000,  0.4083152200000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.0000000000000000,  0.5916847800000000,  0.5000000000000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.9509036300000000,  0.8086804700000000,  0.3719388200000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.8577768500000000,  0.0490963700000000,  0.3719388200000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.1913195300000000,  0.1422231500000000,  0.3719388200000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.8086804700000000,  0.9509036300000000,  0.6280611800000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.1422231500000000,  0.1913195300000000,  0.6280611800000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.0490963700000000,  0.8577768500000000,  0.6280611800000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.3647471000000000,  0.1342909400000000,  0.5639589600000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.7695438500000000,  0.6352529000000000,  0.5639589600000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.8657090600000000,  0.2304561500000000,  0.5639589600000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.1342909400000000,  0.3647471000000000,  0.4360410400000000 ]
  mass: 127.600000
- symbol: Te # 61
  coordinates: [  0.2304561500000000,  0.8657090600000000,  0.4360410400000000 ]
  mass: 127.600000
- symbol: Te # 62
  coordinates: [  0.6352529000000000,  0.7695438500000000,  0.4360410400000000 ]
  mass: 127.600000
- symbol: Te # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4968851900000000 ]
  mass: 127.600000
- symbol: Te # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1697814700000000 ]
  mass: 127.600000
- symbol: Te # 65
  coordinates: [  0.1680940700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 66
  coordinates: [  0.1652392600000000,  0.4985726000000000,  0.6666666700000000 ]
  mass: 127.600000
- symbol: Te # 67
  coordinates: [  0.0000000000000000,  0.1680940700000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 68
  coordinates: [  0.2583514400000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 127.600000
- symbol: Te # 69
  coordinates: [  0.0749818900000000,  0.7416485600000000,  0.8333333300000000 ]
  mass: 127.600000
- symbol: Te # 70
  coordinates: [  0.6666666700000000,  0.9250181100000000,  0.8333333300000000 ]
  mass: 127.600000
- symbol: Te # 71
  coordinates: [  0.6175702900000000,  0.1420138000000000,  0.7052721500000000 ]
  mass: 127.600000
- symbol: Te # 72
  coordinates: [  0.5244435100000000,  0.3824297100000000,  0.7052721500000000 ]
  mass: 127.600000
- symbol: Te # 73
  coordinates: [  0.8579862000000000,  0.4755564900000000,  0.7052721500000000 ]
  mass: 127.600000
- symbol: Te # 74
  coordinates: [  0.4753471400000000,  0.2842369600000000,  0.9613945100000000 ]
  mass: 127.600000
- symbol: Te # 75
  coordinates: [  0.8088898200000000,  0.5246528600000000,  0.9613945100000000 ]
  mass: 127.600000
- symbol: Te # 76
  coordinates: [  0.7157630400000000,  0.1911101800000000,  0.9613945100000000 ]
  mass: 127.600000
- symbol: Te # 77
  coordinates: [  0.0314137600000000,  0.4676242800000000,  0.8972923000000000 ]
  mass: 127.600000
- symbol: Te # 78
  coordinates: [  0.4362105100000000,  0.9685862400000000,  0.8972923000000000 ]
  mass: 127.600000
- symbol: Te # 79
  coordinates: [  0.5323757200000000,  0.5637894900000000,  0.8972923000000000 ]
  mass: 127.600000
- symbol: Te # 80
  coordinates: [  0.8009576100000000,  0.6980804300000000,  0.7693743700000000 ]
  mass: 127.600000
- symbol: Te # 81
  coordinates: [  0.8971228200000000,  0.1990423900000000,  0.7693743700000000 ]
  mass: 127.600000
- symbol: Te # 82
  coordinates: [  0.3019195700000000,  0.1028771800000000,  0.7693743700000000 ]
  mass: 127.600000
- symbol: Te # 83
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8302185300000000 ]
  mass: 127.600000
- symbol: Te # 84
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5031148100000000 ]
  mass: 127.600000
- symbol: Te # 85
  coordinates: [  0.8347607400000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 86
  coordinates: [  0.8319059300000000,  0.8319059300000000,  0.0000000000000000 ]
  mass: 127.600000
- symbol: Te # 87
  coordinates: [  0.6666666700000000,  0.5014274000000000,  0.3333333300000000 ]
  mass: 127.600000
- symbol: Te # 88
  coordinates: [  0.9250181100000000,  0.6666666700000000,  0.1666666700000000 ]
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- symbol: Te # 89
  coordinates: [  0.7416485600000000,  0.0749818900000000,  0.1666666700000000 ]
  mass: 127.600000
- symbol: Te # 90
  coordinates: [  0.3333333300000000,  0.2583514400000000,  0.1666666700000000 ]
  mass: 127.600000
- symbol: Te # 91
  coordinates: [  0.2842369600000000,  0.4753471400000000,  0.0386054900000000 ]
  mass: 127.600000
- symbol: Te # 92
  coordinates: [  0.1911101800000000,  0.7157630400000000,  0.0386054900000000 ]
  mass: 127.600000
- symbol: Te # 93
  coordinates: [  0.5246528600000000,  0.8088898200000000,  0.0386054900000000 ]
  mass: 127.600000
- symbol: Te # 94
  coordinates: [  0.1420138000000000,  0.6175702900000000,  0.2947278500000000 ]
  mass: 127.600000
- symbol: Te # 95
  coordinates: [  0.4755564900000000,  0.8579862000000000,  0.2947278500000000 ]
  mass: 127.600000
- symbol: Te # 96
  coordinates: [  0.3824297100000000,  0.5244435100000000,  0.2947278500000000 ]
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- symbol: Te # 97
  coordinates: [  0.6980804300000000,  0.8009576100000000,  0.2306256300000000 ]
  mass: 127.600000
- symbol: Te # 98
  coordinates: [  0.1028771800000000,  0.3019195700000000,  0.2306256300000000 ]
  mass: 127.600000
- symbol: Te # 99
  coordinates: [  0.1990423900000000,  0.8971228200000000,  0.2306256300000000 ]
  mass: 127.600000
- symbol: Te # 100
  coordinates: [  0.4676242800000000,  0.0314137600000000,  0.1027077000000000 ]
  mass: 127.600000
- symbol: Te # 101
  coordinates: [  0.5637894900000000,  0.5323757200000000,  0.1027077000000000 ]
  mass: 127.600000
- symbol: Te # 102
  coordinates: [  0.9685862400000000,  0.4362105100000000,  0.1027077000000000 ]
  mass: 127.600000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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- 18
- 19
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- 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
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- 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