Materials id 2146 / KGe / bdt

Phonon band structure

../../_images/mp-2146-band.png

Phonon DOS

../../_images/mp-2146-dos.png

Thermal properties at constant volume

../../_images/mp-2146-tprops.png

POSCAR.yaml

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

lattice:
- [    12.6746696199999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.6746696199999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.6746696199999995 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.3365645300000000,  0.0664387900000000,  0.1405619400000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.3365645300000000,  0.9335612100000000,  0.8594380600000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0664387900000000,  0.1405619400000000,  0.3365645300000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.9335612100000000,  0.1405619400000000,  0.6634354700000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.1405619400000000,  0.3365645300000000,  0.0664387900000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.8594380600000000,  0.6634354700000000,  0.0664387900000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.1634354700000000,  0.3594380600000000,  0.5664387900000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.1634354700000000,  0.6405619400000000,  0.4335612100000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.8365645300000000,  0.3594380600000000,  0.4335612100000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.6405619400000000,  0.4335612100000000,  0.1634354700000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.4335612100000000,  0.8365645300000000,  0.3594380600000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.4335612100000000,  0.1634354700000000,  0.6405619400000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.3594380600000000,  0.5664387900000000,  0.1634354700000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.5664387900000000,  0.1634354700000000,  0.3594380600000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.3594380600000000,  0.4335612100000000,  0.8365645300000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.8336584400000000,  0.8336584400000000,  0.8336584400000000 ]
  mass: 39.098300
- symbol: K  # 17
  coordinates: [  0.5664387900000000,  0.8365645300000000,  0.6405619400000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.8594380600000000,  0.3365645300000000,  0.9335612100000000 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.1405619400000000,  0.6634354700000000,  0.9335612100000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.0664387900000000,  0.8594380600000000,  0.6634354700000000 ]
  mass: 39.098300
- symbol: K  # 21
  coordinates: [  0.9335612100000000,  0.8594380600000000,  0.3365645300000000 ]
  mass: 39.098300
- symbol: K  # 22
  coordinates: [  0.6634354700000000,  0.9335612100000000,  0.1405619400000000 ]
  mass: 39.098300
- symbol: K  # 23
  coordinates: [  0.6634354700000000,  0.0664387900000000,  0.8594380600000000 ]
  mass: 39.098300
- symbol: K  # 24
  coordinates: [  0.8365645300000000,  0.6405619400000000,  0.5664387900000000 ]
  mass: 39.098300
- symbol: K  # 25
  coordinates: [  0.3336584400000000,  0.3336584400000000,  0.3336584400000000 ]
  mass: 39.098300
- symbol: K  # 26
  coordinates: [  0.1663415600000000,  0.8336584400000000,  0.1663415600000000 ]
  mass: 39.098300
- symbol: K  # 27
  coordinates: [  0.8336584400000000,  0.1663415600000000,  0.1663415600000000 ]
  mass: 39.098300
- symbol: K  # 28
  coordinates: [  0.1663415600000000,  0.1663415600000000,  0.8336584400000000 ]
  mass: 39.098300
- symbol: K  # 29
  coordinates: [  0.3336584400000000,  0.6663415600000000,  0.6663415600000000 ]
  mass: 39.098300
- symbol: K  # 30
  coordinates: [  0.6663415600000000,  0.6663415600000000,  0.3336584400000000 ]
  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.6663415600000000,  0.3336584400000000,  0.6663415600000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.6405619400000000,  0.5664387900000000,  0.8365645300000000 ]
  mass: 39.098300
- symbol: Ge # 33
  coordinates: [  0.9222358200000000,  0.5658194300000000,  0.8208497500000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.0658194300000000,  0.5777641800000000,  0.6791502500000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.4222358200000000,  0.3208497500000000,  0.0658194300000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.5777641800000000,  0.3208497500000000,  0.9341805700000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.3208497500000000,  0.0658194300000000,  0.4222358200000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.6791502500000000,  0.9341805700000000,  0.4222358200000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.4341805700000000,  0.1791502500000000,  0.9222358200000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.4341805700000000,  0.8208497500000000,  0.0777641800000000 ]
  mass: 72.640000
- symbol: Ge # 41
  coordinates: [  0.5658194300000000,  0.1791502500000000,  0.0777641800000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.8208497500000000,  0.0777641800000000,  0.4341805700000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.0777641800000000,  0.5658194300000000,  0.1791502500000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.0777641800000000,  0.4341805700000000,  0.8208497500000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.1791502500000000,  0.9222358200000000,  0.4341805700000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.9222358200000000,  0.4341805700000000,  0.1791502500000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.1791502500000000,  0.0777641800000000,  0.5658194300000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.8208497500000000,  0.9222358200000000,  0.5658194300000000 ]
  mass: 72.640000
- symbol: Ge # 49
  coordinates: [  0.0658194300000000,  0.4222358200000000,  0.3208497500000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.6791502500000000,  0.0658194300000000,  0.5777641800000000 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.3208497500000000,  0.9341805700000000,  0.5777641800000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.4222358200000000,  0.6791502500000000,  0.9341805700000000 ]
  mass: 72.640000
- symbol: Ge # 53
  coordinates: [  0.5777641800000000,  0.6791502500000000,  0.0658194300000000 ]
  mass: 72.640000
- symbol: Ge # 54
  coordinates: [  0.9341805700000000,  0.5777641800000000,  0.3208497500000000 ]
  mass: 72.640000
- symbol: Ge # 55
  coordinates: [  0.9341805700000000,  0.4222358200000000,  0.6791502500000000 ]
  mass: 72.640000
- symbol: Ge # 56
  coordinates: [  0.5658194300000000,  0.8208497500000000,  0.9222358200000000 ]
  mass: 72.640000
- symbol: Ge # 57
  coordinates: [  0.0716124500000000,  0.0716124500000000,  0.0716124500000000 ]
  mass: 72.640000
- symbol: Ge # 58
  coordinates: [  0.4283875500000000,  0.5716124500000000,  0.4283875500000000 ]
  mass: 72.640000
- symbol: Ge # 59
  coordinates: [  0.5716124500000000,  0.4283875500000000,  0.4283875500000000 ]
  mass: 72.640000
- symbol: Ge # 60
  coordinates: [  0.4283875500000000,  0.4283875500000000,  0.5716124500000000 ]
  mass: 72.640000
- symbol: Ge # 61
  coordinates: [  0.0716124500000000,  0.9283875500000000,  0.9283875500000000 ]
  mass: 72.640000
- symbol: Ge # 62
  coordinates: [  0.9283875500000000,  0.9283875500000000,  0.0716124500000000 ]
  mass: 72.640000
- symbol: Ge # 63
  coordinates: [  0.9283875500000000,  0.0716124500000000,  0.9283875500000000 ]
  mass: 72.640000
- symbol: Ge # 64
  coordinates: [  0.5716124500000000,  0.5716124500000000,  0.5716124500000000 ]
  mass: 72.640000
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