Materials id 18439 / Ba3AlSb3 / Cmce (64)

Phonon band structure

../../_images/mp-18439-band.png

Phonon DOS

../../_images/mp-18439-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18439-tprops.png

POSCAR.yaml

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

lattice:
- [    21.0883144400000013,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.1496422500000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.1161010900000008 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.9154952700000000,  0.5000000000000000, -0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.5845047300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.5845047300000000,  0.0000000000000000, -0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.9154952700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.4154952700000000,  0.0000000000000000, -0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.0845047300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.0845047300000000,  0.5000000000000000, -0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.4154952700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Sb # 9
  coordinates: [  0.6585320500000000,  0.2972580700000000,  0.3803536400000000 ]
  mass: 121.760000
- symbol: Sb # 10
  coordinates: [  0.8414679500000000,  0.2972580700000000,  0.1196463600000000 ]
  mass: 121.760000
- symbol: Sb # 11
  coordinates: [  0.8414679500000000,  0.7027419300000000,  0.8803536400000000 ]
  mass: 121.760000
- symbol: Sb # 12
  coordinates: [  0.6585320500000000,  0.7027419300000000,  0.6196463600000000 ]
  mass: 121.760000
- symbol: Sb # 13
  coordinates: [  0.8414679500000000,  0.2027419300000000,  0.6196463600000000 ]
  mass: 121.760000
- symbol: Sb # 14
  coordinates: [  0.6585320500000000,  0.2027419300000000,  0.8803536400000000 ]
  mass: 121.760000
- symbol: Sb # 15
  coordinates: [  0.6585320500000000,  0.7972580700000000,  0.1196463600000000 ]
  mass: 121.760000
- symbol: Sb # 16
  coordinates: [  0.8414679500000000,  0.7972580700000000,  0.3803536400000000 ]
  mass: 121.760000
- symbol: Sb # 17
  coordinates: [  0.5000000000000000,  0.7947944400000000,  0.8972393800000000 ]
  mass: 121.760000
- symbol: Sb # 18
  coordinates: [  0.5000000000000000,  0.2947944400000000,  0.6027606200000000 ]
  mass: 121.760000
- symbol: Sb # 19
  coordinates: [  0.5000000000000000,  0.7052055600000000,  0.3972393800000000 ]
  mass: 121.760000
- symbol: Sb # 20
  coordinates: [  0.5000000000000000,  0.2052055600000000,  0.1027606200000000 ]
  mass: 121.760000
- symbol: Sb # 21
  coordinates: [  0.1585320500000000,  0.7972580700000000,  0.3803536400000000 ]
  mass: 121.760000
- symbol: Sb # 22
  coordinates: [  0.3414679500000000,  0.7972580700000000,  0.1196463600000000 ]
  mass: 121.760000
- symbol: Sb # 23
  coordinates: [  0.3414679500000000,  0.2027419300000000,  0.8803536400000000 ]
  mass: 121.760000
- symbol: Sb # 24
  coordinates: [  0.1585320500000000,  0.2027419300000000,  0.6196463600000000 ]
  mass: 121.760000
- symbol: Sb # 25
  coordinates: [  0.3414679500000000,  0.7027419300000000,  0.6196463600000000 ]
  mass: 121.760000
- symbol: Sb # 26
  coordinates: [  0.1585320500000000,  0.7027419300000000,  0.8803536400000000 ]
  mass: 121.760000
- symbol: Sb # 27
  coordinates: [  0.1585320500000000,  0.2972580700000000,  0.1196463600000000 ]
  mass: 121.760000
- symbol: Sb # 28
  coordinates: [  0.3414679500000000,  0.2972580700000000,  0.3803536400000000 ]
  mass: 121.760000
- symbol: Sb # 29
  coordinates: [ -0.0000000000000000,  0.2947944400000000,  0.8972393800000000 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [ -0.0000000000000000,  0.7947944400000000,  0.6027606200000000 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [ -0.0000000000000000,  0.2052055600000000,  0.3972393800000000 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [ -0.0000000000000000,  0.7052055600000000,  0.1027606200000000 ]
  mass: 121.760000
- symbol: Ba # 33
  coordinates: [  0.6751279300000000,  0.8023471100000000,  0.3704596700000000 ]
  mass: 137.327000
- symbol: Ba # 34
  coordinates: [  0.8248720700000000,  0.8023471100000000,  0.1295403300000000 ]
  mass: 137.327000
- symbol: Ba # 35
  coordinates: [  0.8248720700000000,  0.1976528900000000,  0.8704596700000000 ]
  mass: 137.327000
- symbol: Ba # 36
  coordinates: [  0.6751279300000000,  0.1976528900000000,  0.6295403300000000 ]
  mass: 137.327000
- symbol: Ba # 37
  coordinates: [  0.8248720700000000,  0.6976528900000000,  0.6295403300000000 ]
  mass: 137.327000
- symbol: Ba # 38
  coordinates: [  0.6751279300000000,  0.6976528900000000,  0.8704596700000000 ]
  mass: 137.327000
- symbol: Ba # 39
  coordinates: [  0.6751279300000000,  0.3023471100000000,  0.1295403300000000 ]
  mass: 137.327000
- symbol: Ba # 40
  coordinates: [  0.8248720700000000,  0.3023471100000000,  0.3704596700000000 ]
  mass: 137.327000
- symbol: Ba # 41
  coordinates: [  0.5000000000000000,  0.6843212300000000,  0.1482876000000000 ]
  mass: 137.327000
- symbol: Ba # 42
  coordinates: [  0.5000000000000000,  0.1843212300000000,  0.3517124000000000 ]
  mass: 137.327000
- symbol: Ba # 43
  coordinates: [  0.5000000000000000,  0.8156787700000000,  0.6482876000000000 ]
  mass: 137.327000
- symbol: Ba # 44
  coordinates: [  0.5000000000000000,  0.3156787700000000,  0.8517124000000000 ]
  mass: 137.327000
- symbol: Ba # 45
  coordinates: [  0.1751279300000000,  0.3023471100000000,  0.3704596700000000 ]
  mass: 137.327000
- symbol: Ba # 46
  coordinates: [  0.3248720700000000,  0.3023471100000000,  0.1295403300000000 ]
  mass: 137.327000
- symbol: Ba # 47
  coordinates: [  0.3248720700000000,  0.6976528900000000,  0.8704596700000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.1751279300000000,  0.6976528900000000,  0.6295403300000000 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.3248720700000000,  0.1976528900000000,  0.6295403300000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.1751279300000000,  0.1976528900000000,  0.8704596700000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.1751279300000000,  0.8023471100000000,  0.1295403300000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.3248720700000000,  0.8023471100000000,  0.3704596700000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [ -0.0000000000000000,  0.1843212300000000,  0.1482876000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [ -0.0000000000000000,  0.6843212300000000,  0.3517124000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [ -0.0000000000000000,  0.3156787700000000,  0.6482876000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [ -0.0000000000000000,  0.8156787700000000,  0.8517124000000000 ]
  mass: 137.327000
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

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