Materials id 14873 / K4Nb8Si(P2O17)2 / P-4m2 (115)

Phonon band structure

../../_images/mp-14873-band.png

Phonon DOS

../../_images/mp-14873-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14873-tprops.png

POSCAR.yaml

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

lattice:
- [    10.6860939899999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.6860939899999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.4678314600000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1976438400000000,  0.1593262900000000,  0.3129980000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8023561600000000,  0.8406737100000000,  0.3129980000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1593262900000000,  0.8023561600000000,  0.6870020000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.8406737100000000,  0.1976438400000000,  0.6870020000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.1976438400000000,  0.8406737100000000,  0.3129980000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8406737100000000,  0.8023561600000000,  0.6870020000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1593262900000000,  0.1976438400000000,  0.6870020000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8023561600000000,  0.1593262900000000,  0.3129980000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0000000000000000,  0.8259901200000000,  0.0406242300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8259901200000000,  0.0000000000000000,  0.9593757700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1740098800000000,  0.0000000000000000,  0.9593757700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.1740098800000000,  0.0406242300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3738428300000000,  0.5000000000000000,  0.1482617000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5000000000000000,  0.6261571700000000,  0.8517382999999999 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5000000000000000,  0.3738428300000000,  0.8517382999999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6261571700000000,  0.5000000000000000,  0.1482617000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2145660600000000,  0.3785048100000000,  0.4563015300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2529962800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7470037200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8283220700000000,  0.3629847100000000,  0.0178496200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3629847100000000,  0.1716779300000000,  0.9821503800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6370152900000000,  0.8283220700000000,  0.9821503800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1716779300000000,  0.6370152900000000,  0.0178496200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6370152900000000,  0.1716779300000000,  0.9821503800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3629847100000000,  0.8283220700000000,  0.9821503800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8283220700000000,  0.6370152900000000,  0.0178496200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1716779300000000,  0.3629847100000000,  0.0178496200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7854339400000000,  0.3785048100000000,  0.4563015300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3785048100000000,  0.2145660600000000,  0.5436984700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6214951900000000,  0.7854339400000000,  0.5436984700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2145660600000000,  0.6214951900000000,  0.4563015300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6214951900000000,  0.2145660600000000,  0.5436984700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3785048100000000,  0.7854339400000000,  0.5436984700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7854339400000000,  0.6214951900000000,  0.4563015300000000 ]
  mass: 15.999400
- symbol: Si # 35
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: P  # 36
  coordinates: [  0.2399991600000000,  0.2399991600000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.7600008400000000,  0.2399991600000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.7600008400000000,  0.7600008400000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.2399991600000000,  0.7600008400000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: K  # 40
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2983982600000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7016017400000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: Nb # 44
  coordinates: [  0.1776360800000000,  0.1776360800000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 45
  coordinates: [  0.8223639200000000,  0.8223639200000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 46
  coordinates: [  0.1776360800000000,  0.8223639200000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 47
  coordinates: [  0.8223639200000000,  0.1776360800000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 48
  coordinates: [  0.1861866700000000,  0.5000000000000000,  0.2007848200000000 ]
  mass: 92.906380
- symbol: Nb # 49
  coordinates: [  0.5000000000000000,  0.8138133300000000,  0.7992151800000000 ]
  mass: 92.906380
- symbol: Nb # 50
  coordinates: [  0.5000000000000000,  0.1861866700000000,  0.7992151800000000 ]
  mass: 92.906380
- symbol: Nb # 51
  coordinates: [  0.8138133300000000,  0.5000000000000000,  0.2007848200000000 ]
  mass: 92.906380
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

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