Materials id 2084 / Si5Ir3 / bdt

Phonon band structure

../../_images/mp-2084-band.png

Phonon DOS

../../_images/mp-2084-dos.png

Thermal properties at constant volume

../../_images/mp-2084-tprops.png

POSCAR.yaml

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

lattice:
- [     6.4101940500000003,     0.0000000000000000,    -0.0095175300000000 ] # a
- [     0.0000000000000000,    14.1411799400000007,     0.0000000000000000 ] # b
- [    -5.1836513300000000,     0.0000000000000000,    10.3535089399999993 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.4454114000000000,  0.7196021400000000,  0.3077800900000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.5545886000000000,  0.2196021400000000,  0.1922199100000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.5545886000000000,  0.2803978600000000,  0.6922199100000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.4454114000000000,  0.7803978600000000,  0.8077800900000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.6162104200000000,  0.7497529800000000,  0.6431423100000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.3837895800000000,  0.2497529800000000,  0.8568576900000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.3837895800000000,  0.2502470200000000,  0.3568576900000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.6162104200000000,  0.7502470200000000,  0.1431423100000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.7440312600000000,  0.5118675499999999,  0.7952215300000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.2559687400000000,  0.0118675500000000,  0.7047784700000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.2559687400000000,  0.4881324500000000,  0.2047784700000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.7440312600000000,  0.9881324500000001,  0.2952215300000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.0472250700000000,  0.8491692100000000,  0.5903825500000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.9527749300000000,  0.3491692100000000,  0.9096174500000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.9527749300000000,  0.1508307900000000,  0.4096174500000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6722686800000000,  0.5568455200000000,  0.3361234700000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.0472250700000000,  0.6508307900000000,  0.0903825500000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.3548540000000000,  0.0641219400000000,  0.5107304100000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.3548540000000000,  0.4358780600000000,  0.0107304100000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.6451460000000000,  0.9358780600000000,  0.4892695900000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.1405266700000000,  0.8876067000000000,  0.3912851600000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.8594733300000000,  0.3876067000000000,  0.1087148400000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.8594733300000000,  0.1123933000000000,  0.6087148400000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.1405266700000000,  0.6123933000000000,  0.8912851600000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.0738695800000000,  0.8403784300000000,  0.9336236700000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.9261304200000000,  0.3403784300000000,  0.5663763300000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.9261304200000000,  0.1596215700000000,  0.0663763300000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.0738695800000000,  0.6596215700000000,  0.4336236700000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.2557513900000000,  0.4909235100000000,  0.4233535300000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.7442486100000000,  0.9909235100000000,  0.0766464700000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.7442486100000000,  0.5090764900000000,  0.5766464700000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.2557513900000000,  0.0090764900000000,  0.9233535300000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.1374963000000000,  0.6093676500000000,  0.6729985100000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.8625037000000000,  0.1093676500000000,  0.8270014900000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.8625037000000000,  0.3906323500000000,  0.3270014900000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.1374963000000000,  0.8906323500000000,  0.1729985100000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.6722686800000000,  0.9431544800000000,  0.8361234700000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.3277313200000000,  0.4431544800000000,  0.6638765300000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.3277313200000000,  0.0568455200000000,  0.1638765300000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.6451460000000000,  0.5641219400000000,  0.9892695900000000 ]
  mass: 28.085500
- symbol: Ir # 41
  coordinates: [  0.7665213700000000,  0.6649036100000000,  0.5074252299999999 ]
  mass: 192.217000
- symbol: Ir # 42
  coordinates: [  0.2334786300000000,  0.1649036100000000,  0.9925747700000001 ]
  mass: 192.217000
- symbol: Ir # 43
  coordinates: [  0.2334786300000000,  0.3350963900000000,  0.4925747700000000 ]
  mass: 192.217000
- symbol: Ir # 44
  coordinates: [  0.7665213700000000,  0.8350963900000000,  0.0074252300000000 ]
  mass: 192.217000
- symbol: Ir # 45
  coordinates: [  0.7633535299999999,  0.8325215800000000,  0.3660212900000000 ]
  mass: 192.217000
- symbol: Ir # 46
  coordinates: [  0.2366464700000000,  0.3325215800000000,  0.1339787100000000 ]
  mass: 192.217000
- symbol: Ir # 47
  coordinates: [  0.2366464700000000,  0.1674784200000000,  0.6339787099999999 ]
  mass: 192.217000
- symbol: Ir # 48
  coordinates: [  0.7633535299999999,  0.6674784200000000,  0.8660212900000001 ]
  mass: 192.217000
- symbol: Ir # 49
  coordinates: [  0.9173261700000001,  0.5444532500000000,  0.2270576200000000 ]
  mass: 192.217000
- symbol: Ir # 50
  coordinates: [  0.0826738300000000,  0.0444532500000000,  0.2729423800000000 ]
  mass: 192.217000
- symbol: Ir # 51
  coordinates: [  0.0826738300000000,  0.4555467500000000,  0.7729423800000000 ]
  mass: 192.217000
- symbol: Ir # 52
  coordinates: [  0.9173261700000001,  0.9555467500000000,  0.7270576200000000 ]
  mass: 192.217000
- symbol: Ir # 53
  coordinates: [  0.0473494800000000,  0.7477200400000000,  0.2559187200000000 ]
  mass: 192.217000
- symbol: Ir # 54
  coordinates: [  0.9526505199999999,  0.2477200400000000,  0.2440812800000000 ]
  mass: 192.217000
- symbol: Ir # 55
  coordinates: [  0.9526505199999999,  0.2522799600000000,  0.7440812800000000 ]
  mass: 192.217000
- symbol: Ir # 56
  coordinates: [  0.0473494800000000,  0.7522799600000000,  0.7559187200000000 ]
  mass: 192.217000
- symbol: Ir # 57
  coordinates: [  0.4354052500000000,  0.9057606600000000,  0.1040153400000000 ]
  mass: 192.217000
- symbol: Ir # 58
  coordinates: [  0.5645947500000000,  0.4057606600000000,  0.3959846600000000 ]
  mass: 192.217000
- symbol: Ir # 59
  coordinates: [  0.5645947500000000,  0.0942393400000000,  0.8959846600000000 ]
  mass: 192.217000
- symbol: Ir # 60
  coordinates: [  0.4354052500000000,  0.5942393400000000,  0.6040153400000000 ]
  mass: 192.217000
- symbol: Ir # 61
  coordinates: [  0.5719207600000000,  0.0979492500000000,  0.3884855200000000 ]
  mass: 192.217000
- symbol: Ir # 62
  coordinates: [  0.4280792400000000,  0.5979492500000000,  0.1115144800000000 ]
  mass: 192.217000
- symbol: Ir # 63
  coordinates: [  0.4280792400000000,  0.9020507500000000,  0.6115144800000000 ]
  mass: 192.217000
- symbol: Ir # 64
  coordinates: [  0.5719207600000000,  0.4020507500000000,  0.8884855200000000 ]
  mass: 192.217000
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