Materials id 8204 / LiAlB14 / Imma (74)

Phonon band structure

../../_images/mp-8204-band.png

Phonon DOS

../../_images/mp-8204-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-8204-tprops.png

POSCAR.yaml

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

lattice:
- [    10.2987646399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.8380195500000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.0963453300000001 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.5996373400000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.9003626600000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0996373400000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.4003626600000000 ]
  mass: 6.941000
- symbol: B  # 5
  coordinates: [  0.8123951500000000,  0.4085583200000000,  0.5855729700000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1000010900000000,  0.7500000000000000,  0.8691636200000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.1702846000000000,  0.0011178000000000,  0.7937517700000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.3297154000000000,  0.0011178000000000,  0.7062482300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8297154000000000,  0.4988822000000000,  0.7937517700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6702846000000000,  0.4988822000000000,  0.7062482300000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.3297154000000000,  0.4988822000000000,  0.7062482300000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.1702846000000000,  0.4988822000000000,  0.7937517700000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.6702846000000000,  0.0011178000000000,  0.7062482300000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.8297154000000000,  0.0011178000000000,  0.7937517700000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.6876048500000000,  0.5914416800000000,  0.0855729700000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.8123951500000000,  0.5914416800000000,  0.4144270300000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.8123951500000000,  0.9085583200000000,  0.4144270300000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.6876048500000000,  0.4085583200000000,  0.9144270300000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.6876048500000000,  0.9085583200000000,  0.0855729700000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.8999989100000000,  0.7500000000000000,  0.8691636200000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.6876048500000000,  0.0914416800000000,  0.9144270300000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.8123951500000000,  0.0914416800000000,  0.5855729700000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.6646166500000000,  0.7500000000000000,  0.4207192700000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.8353833500000000,  0.7500000000000000,  0.0792807300000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.8353833500000000,  0.2500000000000000,  0.9207192700000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.6646166500000000,  0.2500000000000000,  0.5792807300000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0836425400000000,  0.2500000000000000,  0.7189348300000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.4163574600000000,  0.2500000000000000,  0.7810651700000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.9163574600000000,  0.2500000000000000,  0.7189348300000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.5836425400000000,  0.2500000000000000,  0.7810651700000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.6000010900000000,  0.7500000000000000,  0.6308363800000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.3999989100000000,  0.7500000000000000,  0.6308363800000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.3123951500000000,  0.9085583200000000,  0.0855729700000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.6000010900000000,  0.2500000000000000,  0.3691636200000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.6702846000000000,  0.5011177999999999,  0.2937517700000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.8297154000000000,  0.5011177999999999,  0.2062482300000000 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.3297154000000000,  0.9988822000000001,  0.2937517700000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.1702846000000000,  0.9988822000000001,  0.2062482300000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.8297154000000000,  0.9988822000000001,  0.2062482300000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.6702846000000000,  0.9988822000000001,  0.2937517700000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1702846000000000,  0.5011177999999999,  0.2062482300000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.3297154000000000,  0.5011177999999999,  0.2937517700000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.1876048500000000,  0.0914416800000000,  0.5855729700000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.3123951500000000,  0.0914416800000000,  0.9144270300000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.3123951500000000,  0.4085583200000000,  0.9144270300000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.1876048500000000,  0.9085583200000000,  0.4144270300000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.1876048500000000,  0.4085583200000000,  0.5855729700000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.3999989100000000,  0.2500000000000000,  0.3691636200000000 ]
  mass: 10.811000
- symbol: B  # 49
  coordinates: [  0.1876048500000000,  0.5914416800000000,  0.4144270300000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.3123951500000000,  0.5914416800000000,  0.0855729700000000 ]
  mass: 10.811000
- symbol: B  # 51
  coordinates: [  0.1646166500000000,  0.2500000000000000,  0.9207192700000000 ]
  mass: 10.811000
- symbol: B  # 52
  coordinates: [  0.3353833500000000,  0.2500000000000000,  0.5792807300000000 ]
  mass: 10.811000
- symbol: B  # 53
  coordinates: [  0.3353833500000000,  0.7500000000000000,  0.4207192700000000 ]
  mass: 10.811000
- symbol: B  # 54
  coordinates: [  0.1646166500000000,  0.7500000000000000,  0.0792807300000000 ]
  mass: 10.811000
- symbol: B  # 55
  coordinates: [  0.5836425400000000,  0.7500000000000000,  0.2189348300000000 ]
  mass: 10.811000
- symbol: B  # 56
  coordinates: [  0.9163574600000000,  0.7500000000000000,  0.2810651700000000 ]
  mass: 10.811000
- symbol: B  # 57
  coordinates: [  0.4163574600000000,  0.7500000000000000,  0.2189348300000000 ]
  mass: 10.811000
- symbol: B  # 58
  coordinates: [  0.0836425400000000,  0.7500000000000000,  0.2810651700000000 ]
  mass: 10.811000
- symbol: B  # 59
  coordinates: [  0.1000010900000000,  0.2500000000000000,  0.1308363800000000 ]
  mass: 10.811000
- symbol: B  # 60
  coordinates: [  0.8999989100000000,  0.2500000000000000,  0.1308363800000000 ]
  mass: 10.811000
- symbol: Al # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
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