Materials id 1714 / FeSi2 / bdt

Phonon band structure

../../_images/mp-1714-band.png

Phonon DOS

../../_images/mp-1714-dos.png

Thermal properties at constant volume

../../_images/mp-1714-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7761321399999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.7037398300000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.7398847499999999 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.1264575900000000,  0.5448664000000000,  0.2266123600000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.3735424100000000,  0.4551336000000000,  0.7266123600000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.3735424100000000,  0.5448664000000000,  0.2733876400000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.1264575900000000,  0.4551336000000000,  0.7733876400000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.8735424100000000,  0.4551336000000000,  0.7733876400000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.6264575900000000,  0.5448664000000000,  0.2733876400000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.6264575900000000,  0.4551336000000000,  0.7266123600000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.8735424100000000,  0.5448664000000000,  0.2266123600000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.1283464800000000,  0.2736491500000000,  0.0501114400000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.8716535200000000,  0.2263508500000000,  0.5501114400000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.8716535200000000,  0.7736491500000000,  0.4498885600000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.1283464800000000,  0.7263508500000000,  0.9498885600000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.8716535200000000,  0.7263508500000000,  0.9498885600000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.1283464800000000,  0.7736491500000000,  0.4498885600000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.1283464800000000,  0.2263508500000000,  0.5501114400000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.8716535200000000,  0.2736491500000000,  0.0501114400000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.6264575900000000,  0.0448664000000000,  0.2266123600000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.8735424100000000,  0.9551336000000000,  0.7266123600000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.8735424100000000,  0.0448664000000000,  0.2733876400000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.6264575900000000,  0.9551336000000000,  0.7733876400000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.3735424100000000,  0.9551336000000000,  0.7733876400000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.1264575900000000,  0.0448664000000000,  0.2733876400000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.1264575900000000,  0.9551336000000000,  0.7266123600000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.3735424100000000,  0.0448664000000000,  0.2266123600000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6283464800000000,  0.7736491500000000,  0.0501114400000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.3716535200000000,  0.7263508500000000,  0.5501114400000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.3716535200000000,  0.2736491500000000,  0.4498885600000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.6283464800000000,  0.2263508500000000,  0.9498885600000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.3716535200000000,  0.2263508500000000,  0.9498885600000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.6283464800000000,  0.2736491500000000,  0.4498885600000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.6283464800000000,  0.7263508500000000,  0.5501114400000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.3716535200000000,  0.7736491500000000,  0.0501114400000000 ]
  mass: 28.085500
- symbol: Fe # 33
  coordinates: [  0.0000000000000000,  0.1922271100000000,  0.8125447000000000 ]
  mass: 55.845000
- symbol: Fe # 34
  coordinates: [  0.0000000000000000,  0.3077728900000000,  0.3125447000000000 ]
  mass: 55.845000
- symbol: Fe # 35
  coordinates: [  0.0000000000000000,  0.6922271100000000,  0.6874553000000000 ]
  mass: 55.845000
- symbol: Fe # 36
  coordinates: [  0.0000000000000000,  0.8077728900000000,  0.1874553000000000 ]
  mass: 55.845000
- symbol: Fe # 37
  coordinates: [  0.2161536800000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 55.845000
- symbol: Fe # 38
  coordinates: [  0.2838463200000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 55.845000
- symbol: Fe # 39
  coordinates: [  0.7838463200000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 55.845000
- symbol: Fe # 40
  coordinates: [  0.7161536800000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 55.845000
- symbol: Fe # 41
  coordinates: [  0.5000000000000000,  0.6922271100000000,  0.8125447000000000 ]
  mass: 55.845000
- symbol: Fe # 42
  coordinates: [  0.5000000000000000,  0.8077728900000000,  0.3125447000000000 ]
  mass: 55.845000
- symbol: Fe # 43
  coordinates: [  0.5000000000000000,  0.1922271100000000,  0.6874553000000000 ]
  mass: 55.845000
- symbol: Fe # 44
  coordinates: [  0.5000000000000000,  0.3077728900000000,  0.1874553000000000 ]
  mass: 55.845000
- symbol: Fe # 45
  coordinates: [  0.7161536800000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 55.845000
- symbol: Fe # 46
  coordinates: [  0.7838463200000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 55.845000
- symbol: Fe # 47
  coordinates: [  0.2838463200000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 55.845000
- symbol: Fe # 48
  coordinates: [  0.2161536800000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 55.845000
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