Materials id 14001 / Ba4SiAs4 / P-43n (218)

Phonon band structure

../../_images/mp-14001-band.png

Phonon DOS

../../_images/mp-14001-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14001-tprops.png

POSCAR.yaml

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

lattice:
- [    13.2653445800000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.2653445800000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.2653445800000007 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: As # 9
  coordinates: [  0.6036202000000001,  0.8485113500000000,  0.1117951500000000 ]
  mass: 74.921600
- symbol: As # 10
  coordinates: [  0.6514886500000000,  0.1036202000000000,  0.3882048500000000 ]
  mass: 74.921600
- symbol: As # 11
  coordinates: [  0.8963797999999999,  0.6117951500000000,  0.6514886500000000 ]
  mass: 74.921600
- symbol: As # 12
  coordinates: [  0.1036202000000000,  0.6117951500000000,  0.3485113500000000 ]
  mass: 74.921600
- symbol: As # 13
  coordinates: [  0.6117951500000000,  0.6514886500000000,  0.8963797999999999 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.3882048500000000,  0.3485113500000000,  0.8963797999999999 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.8485113500000000,  0.8882048500000000,  0.3963798000000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.8485113500000000,  0.1117951500000000,  0.6036202000000001 ]
  mass: 74.921600
- symbol: As # 17
  coordinates: [  0.1514886500000000,  0.8882048500000000,  0.6036202000000001 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.3956488700000000,  0.3956488700000000,  0.3956488700000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.6036202000000001,  0.1514886500000000,  0.8882048500000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.6514886500000000,  0.8963797999999999,  0.6117951500000000 ]
  mass: 74.921600
- symbol: As # 21
  coordinates: [  0.8882048500000000,  0.3963798000000000,  0.8485113500000000 ]
  mass: 74.921600
- symbol: As # 22
  coordinates: [  0.3963798000000000,  0.8485113500000000,  0.8882048500000000 ]
  mass: 74.921600
- symbol: As # 23
  coordinates: [  0.8882048500000000,  0.6036202000000001,  0.1514886500000000 ]
  mass: 74.921600
- symbol: As # 24
  coordinates: [  0.1117951500000000,  0.3963798000000000,  0.1514886500000000 ]
  mass: 74.921600
- symbol: As # 25
  coordinates: [  0.3963798000000000,  0.1514886500000000,  0.1117951500000000 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.3882048500000000,  0.6514886500000000,  0.1036202000000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.6117951500000000,  0.3485113500000000,  0.1036202000000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.8963797999999999,  0.3882048500000000,  0.3485113500000000 ]
  mass: 74.921600
- symbol: As # 29
  coordinates: [  0.1036202000000000,  0.3882048500000000,  0.6514886500000000 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.3485113500000000,  0.1036202000000000,  0.6117951500000000 ]
  mass: 74.921600
- symbol: As # 31
  coordinates: [  0.3485113500000000,  0.8963797999999999,  0.3882048500000000 ]
  mass: 74.921600
- symbol: As # 32
  coordinates: [  0.1514886500000000,  0.1117951500000000,  0.3963798000000000 ]
  mass: 74.921600
- symbol: As # 33
  coordinates: [  0.1043511300000000,  0.8956488700000000,  0.1043511300000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.1043511300000000,  0.1043511300000000,  0.8956488700000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.8956488700000000,  0.1043511300000000,  0.1043511300000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.6043511300000000,  0.6043511300000000,  0.3956488700000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.3956488700000000,  0.6043511300000000,  0.6043511300000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.6043511300000000,  0.3956488700000000,  0.6043511300000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.8956488700000000,  0.8956488700000000,  0.8956488700000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.1117951500000000,  0.6036202000000001,  0.8485113500000000 ]
  mass: 74.921600
- symbol: Ba # 41
  coordinates: [  0.1447496700000000,  0.1447496700000000,  0.1447496700000000 ]
  mass: 137.327000
- symbol: Ba # 42
  coordinates: [  0.3552503300000000,  0.6447496700000001,  0.3552503300000000 ]
  mass: 137.327000
- symbol: Ba # 43
  coordinates: [  0.6447496700000001,  0.3552503300000000,  0.3552503300000000 ]
  mass: 137.327000
- symbol: Ba # 44
  coordinates: [  0.3552503300000000,  0.3552503300000000,  0.6447496700000001 ]
  mass: 137.327000
- symbol: Ba # 45
  coordinates: [  0.1447496700000000,  0.8552503299999999,  0.8552503299999999 ]
  mass: 137.327000
- symbol: Ba # 46
  coordinates: [  0.8552503299999999,  0.8552503299999999,  0.1447496700000000 ]
  mass: 137.327000
- symbol: Ba # 47
  coordinates: [  0.8552503299999999,  0.1447496700000000,  0.8552503299999999 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.6447496700000001,  0.6447496700000001,  0.6447496700000001 ]
  mass: 137.327000
- symbol: Ba # 49
  coordinates: [  0.9047888800000000,  0.8676566999999999,  0.6447212600000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.9047888800000000,  0.1323433000000000,  0.3552787400000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.8676566999999999,  0.6447212600000000,  0.9047888800000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.1323433000000000,  0.6447212600000000,  0.0952111200000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.6447212600000000,  0.9047888800000000,  0.8676566999999999 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.3552787400000000,  0.0952111200000000,  0.8676566999999999 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.5952111200000000,  0.8552787400000000,  0.3676567000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.5952111200000000,  0.1447212600000000,  0.6323433000000001 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.4047888800000000,  0.8552787400000000,  0.6323433000000001 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.1447212600000000,  0.6323433000000001,  0.5952111200000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.6323433000000001,  0.4047888800000000,  0.8552787400000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.6323433000000001,  0.5952111200000000,  0.1447212600000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.8552787400000000,  0.3676567000000000,  0.5952111200000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.3676567000000000,  0.5952111200000000,  0.8552787400000000 ]
  mass: 137.327000
- symbol: Ba # 63
  coordinates: [  0.8552787400000000,  0.6323433000000001,  0.4047888800000000 ]
  mass: 137.327000
- symbol: Ba # 64
  coordinates: [  0.1447212600000000,  0.3676567000000000,  0.4047888800000000 ]
  mass: 137.327000
- symbol: Ba # 65
  coordinates: [  0.3676567000000000,  0.4047888800000000,  0.1447212600000000 ]
  mass: 137.327000
- symbol: Ba # 66
  coordinates: [  0.3552787400000000,  0.9047888800000000,  0.1323433000000000 ]
  mass: 137.327000
- symbol: Ba # 67
  coordinates: [  0.6447212600000000,  0.0952111200000000,  0.1323433000000000 ]
  mass: 137.327000
- symbol: Ba # 68
  coordinates: [  0.8676566999999999,  0.3552787400000000,  0.0952111200000000 ]
  mass: 137.327000
- symbol: Ba # 69
  coordinates: [  0.1323433000000000,  0.3552787400000000,  0.9047888800000000 ]
  mass: 137.327000
- symbol: Ba # 70
  coordinates: [  0.0952111200000000,  0.1323433000000000,  0.6447212600000000 ]
  mass: 137.327000
- symbol: Ba # 71
  coordinates: [  0.0952111200000000,  0.8676566999999999,  0.3552787400000000 ]
  mass: 137.327000
- symbol: Ba # 72
  coordinates: [  0.4047888800000000,  0.1447212600000000,  0.3676567000000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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