Materials id 8972 / K2TaCuSe4 / Fddd (70)

Phonon band structure

../../_images/mp-8972-band.png

Phonon DOS

../../_images/mp-8972-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8972-tprops.png

POSCAR.yaml

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

lattice:
- [     5.6826283300000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4325983600000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.8295251499999985 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8199254900000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6800745100000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9300745100000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0699254900000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3199254900000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1800745100000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4300745100000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5699254900000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3199254900000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1800745100000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4300745100000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5699254900000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8199254900000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6800745100000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9300745100000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0699254900000000 ]
  mass: 39.098300
- symbol: Cu # 17
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 18
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 19
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 21
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 22
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 23
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 24
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Se # 25
  coordinates: [  0.0033462600000000,  0.6463279199999999,  0.8077155800000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.7466537400000000,  0.3963279200000000,  0.0577155800000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.2533462600000000,  0.6036720800000001,  0.0577155800000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.2533462600000000,  0.3963279200000000,  0.9422844200000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.4966537400000000,  0.6463279199999999,  0.6922844200000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.4966537400000000,  0.8536720800000001,  0.8077155800000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.7466537400000000,  0.6036720800000001,  0.9422844200000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.0033462600000000,  0.8536720800000001,  0.6922844200000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.0033462600000000,  0.1463279200000000,  0.3077155800000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7466537400000000,  0.8963279199999999,  0.5577155800000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.2533462600000000,  0.1036720800000000,  0.5577155800000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2533462600000000,  0.8963279199999999,  0.4422844200000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.4966537400000000,  0.1463279200000000,  0.1922844200000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.4966537400000000,  0.3536720800000000,  0.3077155800000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.7466537400000000,  0.1036720800000000,  0.4422844200000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.0033462600000000,  0.3536720800000000,  0.1922844200000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.5033462600000000,  0.6463279199999999,  0.3077155800000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.2466537400000000,  0.3963279200000000,  0.5577155800000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.7533462600000000,  0.6036720800000001,  0.5577155800000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.7533462600000000,  0.3963279200000000,  0.4422844200000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.9966537400000000,  0.6463279199999999,  0.1922844200000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.9966537400000000,  0.8536720800000001,  0.3077155800000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.2466537400000000,  0.6036720800000001,  0.4422844200000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.5033462600000000,  0.8536720800000001,  0.1922844200000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.5033462600000000,  0.1463279200000000,  0.8077155800000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.2466537400000000,  0.8963279199999999,  0.0577155800000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.7533462600000000,  0.1036720800000000,  0.0577155800000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.7533462600000000,  0.8963279199999999,  0.9422844200000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.9966537400000000,  0.1463279200000000,  0.6922844200000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.9966537400000000,  0.3536720800000000,  0.8077155800000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.2466537400000000,  0.1036720800000000,  0.9422844200000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.5033462600000000,  0.3536720800000000,  0.6922844200000000 ]
  mass: 78.960000
- symbol: Ta # 57
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 58
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 180.947880
- symbol: Ta # 59
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 60
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 180.947880
- symbol: Ta # 61
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 180.947880
- symbol: Ta # 62
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 180.947880
- symbol: Ta # 63
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 180.947880
- symbol: Ta # 64
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 180.947880
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

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