Materials id 2798 / SiP / bdt

Phonon band structure

../../_images/mp-2798-band.png

Phonon DOS

../../_images/mp-2798-dos.png

Thermal properties at constant volume

../../_images/mp-2798-tprops.png

POSCAR.yaml

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

lattice:
- [     3.5100132600000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    20.3570093900000018,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.7669322699999999 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.0000000000000000,  0.1698163000000000,  0.7377906300000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.5000000000000000,  0.3301837000000000,  0.2377906300000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.0000000000000000,  0.0582741500000000,  0.7797367300000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.5000000000000000,  0.4417258500000000,  0.2797367300000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.0000000000000000,  0.4334747800000000,  0.6815688100000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.5000000000000000,  0.0665252200000000,  0.1815688100000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.0000000000000000,  0.4311091900000000,  0.8518041700000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.5000000000000000,  0.0688908100000000,  0.3518041700000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.5000000000000000,  0.2945243100000000,  0.8352912400000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.0000000000000000,  0.2054756900000000,  0.3352912400000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.5000000000000000,  0.2968018600000000,  0.6651066800000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.0000000000000000,  0.2031981400000000,  0.1651066800000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.5000000000000000,  0.6698163000000000,  0.7377906300000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.0000000000000000,  0.8301837000000000,  0.2377906300000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.5000000000000000,  0.5582741500000000,  0.7797367300000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.0000000000000000,  0.9417258500000000,  0.2797367300000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.5000000000000000,  0.9334747799999999,  0.6815688100000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.0000000000000000,  0.5665252200000001,  0.1815688100000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.5000000000000000,  0.9311091900000000,  0.8518041700000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.0000000000000000,  0.5688908100000000,  0.3518041700000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.0000000000000000,  0.7945243100000000,  0.8352912400000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.5000000000000000,  0.7054756900000000,  0.3352912400000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.0000000000000000,  0.7968018600000000,  0.6651066800000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.5000000000000000,  0.7031981400000000,  0.1651066800000000 ]
  mass: 28.085500
- symbol: P  # 25
  coordinates: [  0.5000000000000000,  0.4982658900000000,  0.6388589500000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.0000000000000000,  0.0017341100000000,  0.1388589500000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.0000000000000000,  0.2299313400000000,  0.8783628400000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.5000000000000000,  0.2700686600000000,  0.3783628400000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.0000000000000000,  0.3429931000000000,  0.5862034800000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.5000000000000000,  0.1570069000000000,  0.0862034800000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.5000000000000000,  0.0403659400000000,  0.8817775799999999 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.0000000000000000,  0.4596340600000000,  0.3817775800000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.5000000000000000,  0.1874148400000000,  0.6357076500000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.0000000000000000,  0.3125851600000000,  0.1357076500000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.5000000000000000,  0.3849583500000000,  0.9307512500000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.0000000000000000,  0.1150416500000000,  0.4307512500000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.0000000000000000,  0.9982658900000000,  0.6388589500000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.5000000000000000,  0.5017341100000000,  0.1388589500000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.5000000000000000,  0.7299313400000000,  0.8783628400000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.0000000000000000,  0.7700686600000000,  0.3783628400000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.5000000000000000,  0.8429931000000001,  0.5862034800000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.0000000000000000,  0.6570068999999999,  0.0862034800000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.0000000000000000,  0.5403659400000000,  0.8817775799999999 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.5000000000000000,  0.9596340600000000,  0.3817775800000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.0000000000000000,  0.6874148400000000,  0.6357076500000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.5000000000000000,  0.8125851600000000,  0.1357076500000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.0000000000000000,  0.8849583500000000,  0.9307512500000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.5000000000000000,  0.6150416500000000,  0.4307512500000000 ]
  mass: 30.973762
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

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