Materials id 1074 / RbSi / bdt

Phonon band structure

../../_images/mp-1074-band.png

Phonon DOS

../../_images/mp-1074-dos.png

Thermal properties at constant volume

../../_images/mp-1074-tprops.png

POSCAR.yaml

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

lattice:
- [    12.9637920100000006,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.9637920100000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.9637920100000006 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.5612150100000000,  0.9287179800000001,  0.8153481000000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.5612150100000000,  0.0712820200000000,  0.1846519000000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.9287179800000001,  0.8153481000000000,  0.5612150100000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.0712820200000000,  0.8153481000000000,  0.4387849900000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.8153481000000000,  0.5612150100000000,  0.9287179800000001 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.1846519000000000,  0.4387849900000000,  0.9287179800000001 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.9387849900000000,  0.6846519000000000,  0.4287179800000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.9387849900000000,  0.3153481000000000,  0.5712820199999999 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.0612150100000000,  0.6846519000000000,  0.5712820199999999 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.3153481000000000,  0.5712820199999999,  0.9387849900000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.5712820199999999,  0.0612150100000000,  0.6846519000000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.5712820199999999,  0.9387849900000000,  0.3153481000000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.6846519000000000,  0.4287179800000000,  0.9387849900000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.4287179800000000,  0.9387849900000000,  0.6846519000000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.6846519000000000,  0.5712820199999999,  0.0612150100000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.0660700500000000,  0.0660700500000000,  0.0660700500000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.4287179800000000,  0.0612150100000000,  0.3153481000000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.1846519000000000,  0.5612150100000000,  0.0712820200000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.8153481000000000,  0.4387849900000000,  0.0712820200000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.9287179800000001,  0.1846519000000000,  0.4387849900000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.0712820200000000,  0.1846519000000000,  0.5612150100000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.4387849900000000,  0.0712820200000000,  0.8153481000000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.4387849900000000,  0.9287179800000001,  0.1846519000000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.0612150100000000,  0.3153481000000000,  0.4287179800000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.5660700500000000,  0.5660700500000000,  0.5660700500000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.9339299500000000,  0.0660700500000000,  0.9339299500000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.0660700500000000,  0.9339299500000000,  0.9339299500000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.9339299500000000,  0.9339299500000000,  0.0660700500000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.5660700500000000,  0.4339299500000000,  0.4339299500000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.4339299500000000,  0.4339299500000000,  0.5660700500000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.4339299500000000,  0.5660700500000000,  0.4339299500000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.3153481000000000,  0.4287179800000000,  0.0612150100000000 ]
  mass: 28.085500
- symbol: Rb # 33
  coordinates: [  0.0652967700000000,  0.3362488700000000,  0.1412839900000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.8362488700000000,  0.4347032300000000,  0.3587160100000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.5652967700000000,  0.6412839900000000,  0.8362488700000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.4347032300000000,  0.6412839900000000,  0.1637511300000000 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.6412839900000000,  0.8362488700000000,  0.5652967700000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.3587160100000000,  0.1637511300000000,  0.5652967700000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.6637511300000000,  0.8587160100000000,  0.0652967700000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.6637511300000000,  0.1412839900000000,  0.9347032300000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.3362488700000000,  0.8587160100000000,  0.9347032300000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.1412839900000000,  0.9347032300000000,  0.6637511300000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.9347032300000000,  0.3362488700000000,  0.8587160100000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.9347032300000000,  0.6637511300000000,  0.1412839900000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.8587160100000000,  0.0652967700000000,  0.6637511300000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.0652967700000000,  0.6637511300000000,  0.8587160100000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.8587160100000000,  0.9347032300000000,  0.3362488700000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.1412839900000000,  0.0652967700000000,  0.3362488700000000 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.8362488700000000,  0.5652967700000000,  0.6412839900000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.3587160100000000,  0.8362488700000000,  0.4347032300000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.6412839900000000,  0.1637511300000000,  0.4347032300000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.5652967700000000,  0.3587160100000000,  0.1637511300000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.4347032300000000,  0.3587160100000000,  0.8362488700000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.1637511300000000,  0.4347032300000000,  0.6412839900000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.1637511300000000,  0.5652967700000000,  0.3587160100000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.3362488700000000,  0.1412839900000000,  0.0652967700000000 ]
  mass: 85.467800
- symbol: Rb # 57
  coordinates: [  0.8329241300000000,  0.8329241300000000,  0.8329241300000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.6670758700000000,  0.3329241300000000,  0.6670758700000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.3329241300000000,  0.6670758700000000,  0.6670758700000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.6670758700000000,  0.6670758700000000,  0.3329241300000000 ]
  mass: 85.467800
- symbol: Rb # 61
  coordinates: [  0.8329241300000000,  0.1670758700000000,  0.1670758700000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.1670758700000000,  0.1670758700000000,  0.8329241300000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.1670758700000000,  0.8329241300000000,  0.1670758700000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.3329241300000000,  0.3329241300000000,  0.3329241300000000 ]
  mass: 85.467800
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