Materials id 4816 / LaGaS3 / bdt

Phonon band structure

../../_images/mp-4816-band.png

Phonon DOS

../../_images/mp-4816-dos.png

Thermal properties at constant volume

../../_images/mp-4816-tprops.png

POSCAR.yaml

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

lattice:
- [    10.2193785899999998,     0.0000000000000000,     0.0320341200000000 ] # a
- [     0.0000000000000000,    10.4416190400000009,     0.0000000000000000 ] # b
- [    -1.9091227500000001,     0.0000000000000000,    12.5705564600000006 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.1050550000000000,  0.7651835400000000,  0.2487645300000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.8949450000000000,  0.2651835400000000,  0.2512354700000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.8949450000000000,  0.2348164600000000,  0.7512354700000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.1050550000000000,  0.7348164600000000,  0.7487645300000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.7056611100000000,  0.7189402499999999,  0.0780552200000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.2943388900000000,  0.2189402500000000,  0.4219447800000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.2943388900000000,  0.2810597500000000,  0.9219447800000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.7056611100000000,  0.7810597500000001,  0.5780552200000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.4407723600000000,  0.6877922000000000,  0.7046205500000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.5592276400000000,  0.1877922000000000,  0.7953794500000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5592276400000000,  0.3122078000000000,  0.2953794500000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.4407723600000000,  0.8122078000000000,  0.2046205500000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.0086009300000000,  0.6616416000000001,  0.9863275300000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.9913990700000000,  0.1616416000000000,  0.5136724700000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.7549075100000000,  0.5469543600000000,  0.8255014000000001 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.9913990700000000,  0.3383584000000000,  0.0136724700000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.3305954700000000,  0.5912750100000000,  0.9577339600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.6694045300000000,  0.0912750100000000,  0.5422660400000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.6694045300000000,  0.4087249900000000,  0.0422660400000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.3305954700000000,  0.9087249900000000,  0.4577339600000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.7512983700000000,  0.5921603500000000,  0.3272850200000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.2487016300000000,  0.0921603500000000,  0.1727149800000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.2487016300000000,  0.4078396500000000,  0.6727149800000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.7512983700000000,  0.9078396500000000,  0.8272850200000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.9413695100000000,  0.9840987600000000,  0.1059665000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0586304900000000,  0.4840987600000000,  0.3940335000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0586304900000000,  0.0159012400000000,  0.8940335000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.9413695100000000,  0.5159012400000000,  0.6059665000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.4023067900000000,  0.9262122500000000,  0.9135910900000001 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.5976932100000000,  0.4262122500000000,  0.5864089099999999 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5976932100000000,  0.0737877500000000,  0.0864089100000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.4023067900000000,  0.5737877500000000,  0.4135910900000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7549075100000000,  0.9530456400000000,  0.3255014000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2450924900000000,  0.4530456400000000,  0.1744986000000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2450924900000000,  0.0469543600000000,  0.6744985999999999 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0086009300000000,  0.8383583999999999,  0.4863275300000000 ]
  mass: 32.065000
- symbol: Ga # 37
  coordinates: [  0.7474611600000000,  0.9171251700000000,  0.1475607400000000 ]
  mass: 69.723000
- symbol: Ga # 38
  coordinates: [  0.2525388400000000,  0.4171251700000000,  0.3524392600000000 ]
  mass: 69.723000
- symbol: Ga # 39
  coordinates: [  0.2525388400000000,  0.0828748300000000,  0.8524392600000000 ]
  mass: 69.723000
- symbol: Ga # 40
  coordinates: [  0.7474611600000000,  0.5828748300000000,  0.6475607400000000 ]
  mass: 69.723000
- symbol: Ga # 41
  coordinates: [  0.8027523900000000,  0.7698308300000000,  0.4251266800000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.1972476100000000,  0.2698308300000000,  0.0748733200000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.1972476100000000,  0.2301691700000000,  0.5748733200000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.8027523900000000,  0.7301691700000000,  0.9251266800000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.3153716000000000,  0.7473356300000000,  0.8298451900000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.6846284000000000,  0.2473356300000000,  0.6701548100000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.6846284000000000,  0.2526643700000000,  0.1701548100000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.3153716000000000,  0.7526643700000000,  0.3298451900000000 ]
  mass: 69.723000
- symbol: La # 49
  coordinates: [  0.9425412800000000,  0.9696983000000000,  0.6731519500000001 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.0574587200000000,  0.4696983000000000,  0.8268480499999999 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.0574587200000000,  0.0303017000000000,  0.3268480500000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.9425412800000000,  0.5303017000000000,  0.1731519500000000 ]
  mass: 138.905470
- symbol: La # 53
  coordinates: [  0.5137104300000001,  0.9480599000000000,  0.6753240900000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.4862895700000000,  0.4480599000000000,  0.8246759100000000 ]
  mass: 138.905470
- symbol: La # 55
  coordinates: [  0.4862895700000000,  0.0519401000000000,  0.3246759100000000 ]
  mass: 138.905470
- symbol: La # 56
  coordinates: [  0.5137104300000001,  0.5519401000000000,  0.1753240900000000 ]
  mass: 138.905470
- symbol: La # 57
  coordinates: [  0.1914108300000000,  0.8533193700000000,  0.0559845400000000 ]
  mass: 138.905470
- symbol: La # 58
  coordinates: [  0.8085891700000000,  0.3533193700000000,  0.4440154600000000 ]
  mass: 138.905470
- symbol: La # 59
  coordinates: [  0.8085891700000000,  0.1466806300000000,  0.9440154600000000 ]
  mass: 138.905470
- symbol: La # 60
  coordinates: [  0.1914108300000000,  0.6466806300000000,  0.5559845400000000 ]
  mass: 138.905470
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

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.

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