Materials id 30229 / Tb5C2Br9 / P2_1/c (14)

Phonon band structure

../../_images/mp-30229-band.png

Phonon DOS

../../_images/mp-30229-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-30229-tprops.png

POSCAR.yaml

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

lattice:
- [     9.9362481599999999,     0.0000000000000000,    -0.0168239300000000 ] # a
- [     0.0000000000000000,    16.3031988000000005,     0.0000000000000000 ] # b
- [    -6.9451683700000002,     0.0000000000000000,    11.3227797100000007 ] # c
points:
- symbol: C  # 1
  coordinates: [  0.4274889700000000,  0.0309945500000000,  0.3297792400000000 ]
  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.5725110300000000,  0.5309945500000000,  0.1702207600000000 ]
  mass: 12.010700
- symbol: C  # 3
  coordinates: [  0.5725110300000000,  0.9690054500000000,  0.6702207600000000 ]
  mass: 12.010700
- symbol: C  # 4
  coordinates: [  0.4274889700000000,  0.4690054500000000,  0.8297792400000000 ]
  mass: 12.010700
- symbol: C  # 5
  coordinates: [  0.3703143600000000,  0.0884680400000000,  0.3794810100000000 ]
  mass: 12.010700
- symbol: C  # 6
  coordinates: [  0.6296856400000000,  0.5884680400000000,  0.1205189900000000 ]
  mass: 12.010700
- symbol: C  # 7
  coordinates: [  0.6296856400000000,  0.9115319600000000,  0.6205189900000000 ]
  mass: 12.010700
- symbol: C  # 8
  coordinates: [  0.3703143600000000,  0.4115319600000000,  0.8794810100000000 ]
  mass: 12.010700
- symbol: Br # 9
  coordinates: [  0.0290308200000000,  0.9354930800000000,  0.2622831300000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.9709691800000000,  0.4354930800000000,  0.2377168700000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.9709691800000000,  0.0645069200000000,  0.7377168700000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.0290308200000000,  0.5645069200000000,  0.7622831300000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.8032274700000001,  0.9329482100000001,  0.4427784800000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.1967725300000000,  0.4329482100000000,  0.0572215200000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.1967725300000000,  0.0670517900000000,  0.5572215200000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.8032274700000001,  0.5670517899999999,  0.9427784800000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.4166912700000000,  0.8018503500000000,  0.3296850600000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.5833087300000001,  0.3018503500000000,  0.1703149400000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.5833087300000001,  0.1981496500000000,  0.6703149400000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.4166912700000000,  0.6981496500000000,  0.8296850600000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.1928445900000000,  0.1829281900000000,  0.0594870800000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.8071554100000000,  0.6829281900000000,  0.4405129200000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.8071554100000000,  0.8170718100000000,  0.9405129200000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.1928445900000000,  0.3170718100000000,  0.5594870800000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.4012189200000000,  0.3078427000000000,  0.3596558900000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.5987810800000000,  0.8078427000000000,  0.1403441100000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.5987810800000000,  0.6921573000000000,  0.6403441100000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.4012189200000000,  0.1921573000000000,  0.8596558900000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.9894402300000000,  0.1806434800000000,  0.2442645400000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.0105597700000000,  0.6806434800000000,  0.2557354600000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.0105597700000000,  0.8193565200000000,  0.7557354600000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.9894402300000000,  0.3193565200000000,  0.7442645400000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.5908233899999999,  0.0694681000000000,  0.1510528600000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.4091766100000000,  0.5694681000000000,  0.3489471400000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.4091766100000000,  0.9305319000000000,  0.8489471400000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.5908233899999999,  0.4305319000000000,  0.6510528600000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.1812981200000000,  0.9412309900000000,  0.0397783400000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.8187018800000000,  0.4412309900000000,  0.4602216600000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.8187018800000000,  0.0587690100000000,  0.9602216600000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.1812981200000000,  0.5587690100000000,  0.5397783400000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.7856314800000000,  0.1743875700000000,  0.4688403000000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.2143685200000000,  0.6743875700000000,  0.0311597000000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.2143685200000000,  0.8256124300000000,  0.5311597000000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.7856314800000000,  0.3256124300000000,  0.9688403000000000 ]
  mass: 79.904000
- symbol: Tb # 45
  coordinates: [  0.2822921300000000,  0.1866783500000000,  0.4449825600000000 ]
  mass: 158.925350
- symbol: Tb # 46
  coordinates: [  0.7177078700000000,  0.6866783500000000,  0.0550174400000000 ]
  mass: 158.925350
- symbol: Tb # 47
  coordinates: [  0.7177078700000000,  0.8133216500000000,  0.5550174400000000 ]
  mass: 158.925350
- symbol: Tb # 48
  coordinates: [  0.2822921300000000,  0.3133216500000000,  0.9449825600000000 ]
  mass: 158.925350
- symbol: Tb # 49
  coordinates: [  0.4953793700000000,  0.9440625499999999,  0.2359976100000000 ]
  mass: 158.925350
- symbol: Tb # 50
  coordinates: [  0.5046206300000000,  0.4440625500000000,  0.2640023900000000 ]
  mass: 158.925350
- symbol: Tb # 51
  coordinates: [  0.5046206300000000,  0.0559374500000000,  0.7640023900000000 ]
  mass: 158.925350
- symbol: Tb # 52
  coordinates: [  0.4953793700000000,  0.5559374500000001,  0.7359976100000000 ]
  mass: 158.925350
- symbol: Tb # 53
  coordinates: [  0.4879615400000000,  0.1636513200000000,  0.2773255200000000 ]
  mass: 158.925350
- symbol: Tb # 54
  coordinates: [  0.5120384600000000,  0.6636513200000000,  0.2226744800000000 ]
  mass: 158.925350
- symbol: Tb # 55
  coordinates: [  0.5120384600000000,  0.8363486800000000,  0.7226744800000000 ]
  mass: 158.925350
- symbol: Tb # 56
  coordinates: [  0.4879615400000000,  0.3363486800000000,  0.7773255200000000 ]
  mass: 158.925350
- symbol: Tb # 57
  coordinates: [  0.1378921400000000,  0.0579699400000000,  0.1853578200000000 ]
  mass: 158.925350
- symbol: Tb # 58
  coordinates: [  0.8621078599999999,  0.5579699400000000,  0.3146421800000000 ]
  mass: 158.925350
- symbol: Tb # 59
  coordinates: [  0.8621078599999999,  0.9420300600000000,  0.8146421800000000 ]
  mass: 158.925350
- symbol: Tb # 60
  coordinates: [  0.1378921400000000,  0.4420300600000000,  0.6853578200000000 ]
  mass: 158.925350
- symbol: Tb # 61
  coordinates: [  0.3373421000000000,  0.9584159300000000,  0.4641390300000000 ]
  mass: 158.925350
- symbol: Tb # 62
  coordinates: [  0.6626579000000000,  0.4584159300000000,  0.0358609700000000 ]
  mass: 158.925350
- symbol: Tb # 63
  coordinates: [  0.6626579000000000,  0.0415840700000000,  0.5358609700000000 ]
  mass: 158.925350
- symbol: Tb # 64
  coordinates: [  0.3373421000000000,  0.5415840700000000,  0.9641390300000000 ]
  mass: 158.925350
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