Materials id 558490 / Tb3Se2ClO8 / Pnma (62)

Phonon band structure

../../_images/mp-558490-band.png

Phonon DOS

../../_images/mp-558490-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558490-tprops.png

POSCAR.yaml

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

lattice:
- [     5.3164592199999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.1808760500000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.6977810600000005 ] # c
points:
- symbol: Tb # 1
  coordinates: [  0.4906305400000000,  0.4240166900000000,  0.1338052800000000 ]
  mass: 158.925350
- symbol: Tb # 2
  coordinates: [  0.0286340600000000,  0.7500000000000000,  0.8576781999999999 ]
  mass: 158.925350
- symbol: Tb # 3
  coordinates: [  0.9906305399999999,  0.0759833100000000,  0.3661947200000000 ]
  mass: 158.925350
- symbol: Tb # 4
  coordinates: [  0.9713659400000000,  0.2500000000000000,  0.1423218000000000 ]
  mass: 158.925350
- symbol: Tb # 5
  coordinates: [  0.4713659400000000,  0.2500000000000000,  0.3576782000000000 ]
  mass: 158.925350
- symbol: Tb # 6
  coordinates: [  0.5286340600000000,  0.7500000000000000,  0.6423218000000001 ]
  mass: 158.925350
- symbol: Tb # 7
  coordinates: [  0.5093694600000001,  0.9240166900000000,  0.8661947200000000 ]
  mass: 158.925350
- symbol: Tb # 8
  coordinates: [  0.0093694600000000,  0.9240166900000000,  0.6338052800000000 ]
  mass: 158.925350
- symbol: Tb # 9
  coordinates: [  0.5093694600000001,  0.5759833100000000,  0.8661947200000000 ]
  mass: 158.925350
- symbol: Tb # 10
  coordinates: [  0.9906305399999999,  0.4240166900000000,  0.3661947200000000 ]
  mass: 158.925350
- symbol: Tb # 11
  coordinates: [  0.0093694600000000,  0.5759833100000000,  0.6338052800000000 ]
  mass: 158.925350
- symbol: Tb # 12
  coordinates: [  0.4906305400000000,  0.0759833100000000,  0.1338052800000000 ]
  mass: 158.925350
- symbol: Se # 13
  coordinates: [  0.0411718600000000,  0.0994937800000000,  0.8742096000000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.9588281400000001,  0.5994937800000000,  0.1257904000000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.5411718599999999,  0.0994937800000000,  0.6257904000000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.4588281400000000,  0.9005062200000000,  0.3742096000000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.4588281400000000,  0.5994937800000000,  0.3742096000000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.9588281400000001,  0.9005062200000000,  0.1257904000000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.5411718599999999,  0.4005062200000000,  0.6257904000000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.0411718600000000,  0.4005062200000000,  0.8742096000000000 ]
  mass: 78.960000
- symbol: Cl # 21
  coordinates: [  0.5892132100000000,  0.7500000000000000,  0.9982508900000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.4107867900000000,  0.2500000000000000,  0.0017491100000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.0892132100000000,  0.7500000000000000,  0.5017491100000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.9107867900000000,  0.2500000000000000,  0.4982508900000000 ]
  mass: 35.453000
- symbol: O  # 25
  coordinates: [  0.1983321600000000,  0.9509333300000000,  0.4417789500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1299594300000000,  0.6300974200000000,  0.9976097200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3765608200000000,  0.0103175000000000,  0.6853722900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2307413300000000,  0.1582133400000000,  0.2480706800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3700405700000000,  0.1300974200000000,  0.4976097200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8700405700000000,  0.1300974200000000,  0.0023902800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8765608200000000,  0.4896825000000000,  0.8146277100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1234391800000000,  0.9896825000000000,  0.1853722900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6234391800000000,  0.5103175000000000,  0.3146277100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2692586700000000,  0.6582133400000000,  0.7480706800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8016678400000000,  0.0490666700000000,  0.5582210500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2692586700000000,  0.8417866600000000,  0.7480706800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7692586700000000,  0.6582133400000000,  0.7519293200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7307413300000000,  0.3417866600000000,  0.2519293200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6983321600000000,  0.9509333300000000,  0.0582210500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6299594300000000,  0.8699025800000000,  0.5023902800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6299594300000000,  0.6300974200000000,  0.5023902800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7692586700000000,  0.8417866600000000,  0.7519293200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2307413300000000,  0.3417866600000000,  0.2480706800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6234391800000000,  0.9896825000000000,  0.3146277100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1983321600000000,  0.5490666700000000,  0.4417789500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6983321600000000,  0.5490666700000000,  0.0582210500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7307413300000000,  0.1582133400000000,  0.2519293200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3700405700000000,  0.3699025800000000,  0.4976097200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1299594300000000,  0.8699025800000000,  0.9976097200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8016678400000000,  0.4509333300000000,  0.5582210500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3016678400000000,  0.4509333300000000,  0.9417789500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8765608200000000,  0.0103175000000000,  0.8146277100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8700405700000000,  0.3699025800000000,  0.0023902800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1234391800000000,  0.5103175000000000,  0.1853722900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3016678400000000,  0.0490666700000000,  0.9417789500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3765608200000000,  0.4896825000000000,  0.6853722900000000 ]
  mass: 15.999400
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