Materials id 32850 / Tm2Se3 / I-42d (122)

Phonon band structure

../../_images/mp-32850-band.png

Phonon DOS

../../_images/mp-32850-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-32850-tprops.png

POSCAR.yaml

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

lattice:
- [     8.4461236900000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.4461236900000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    25.3912585200000009 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.9321667700000000,  0.1778553600000000,  0.0660731100000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.6818220900000000,  0.5705117200000001,  0.1046662000000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.0678332300000000,  0.8221446400000000,  0.0660731100000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.0678332300000000,  0.6778553600000000,  0.1839268900000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.9321667700000000,  0.3221446400000000,  0.1839268900000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.6818220900000000,  0.9294882799999999,  0.1453338000000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.3181779100000000,  0.4294882800000000,  0.1046662000000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.4213470100000000,  0.6784877600000000,  0.2334266300000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.3181779100000000,  0.0705117200000000,  0.1453338000000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.1784877600000000,  0.0786529900000000,  0.2665733700000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.5786529900000000,  0.3215122400000000,  0.2334266300000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.5705117200000001,  0.1818220900000000,  0.3546662000000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.4294882800000000,  0.8181779100000000,  0.3546662000000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.1778553600000000,  0.4321667700000000,  0.3160731100000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.8215122400000000,  0.9213470100000000,  0.2665733700000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.9294882799999999,  0.1818220900000000,  0.3953338000000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.8221446400000000,  0.5678332300000000,  0.3160731100000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.6778553600000000,  0.5678332300000000,  0.4339268900000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.0705117200000000,  0.8181779100000000,  0.3953338000000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.0786529900000000,  0.6784877600000000,  0.5165733700000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.9213470100000000,  0.3215122400000000,  0.5165733700000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.3221446400000000,  0.4321667700000000,  0.4339268900000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.6784877600000000,  0.9213470100000000,  0.4834266300000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.3215122400000000,  0.0786529900000000,  0.4834266300000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.4321667700000000,  0.6778553600000000,  0.5660731100000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.1818220900000000,  0.0705117200000000,  0.6046662000000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5678332300000000,  0.3221446400000000,  0.5660731100000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.5678332300000000,  0.1778553600000000,  0.6839268900000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.4321667700000000,  0.8221446400000000,  0.6839268900000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.1818220900000000,  0.4294882800000000,  0.6453338000000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.8181779100000000,  0.9294882799999999,  0.6046662000000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.9213470100000000,  0.1784877600000000,  0.7334266300000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.8181779100000000,  0.5705117200000001,  0.6453338000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.6784877600000000,  0.5786529900000000,  0.7665733700000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.0786529900000000,  0.8215122400000000,  0.7334266300000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.0705117200000000,  0.6818220900000000,  0.8546662000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.9294882799999999,  0.3181779100000000,  0.8546662000000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.6778553600000000,  0.9321667700000000,  0.8160731100000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.3215122400000000,  0.4213470100000000,  0.7665733700000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.4294882800000000,  0.6818220900000000,  0.8953338000000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.3221446400000000,  0.0678332300000000,  0.8160731100000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.1778553600000000,  0.0678332300000000,  0.9339268900000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.5705117200000001,  0.3181779100000000,  0.8953338000000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.5786529900000000,  0.1784877600000000,  0.0165733700000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.4213470100000000,  0.8215122400000000,  0.0165733700000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.8221446400000000,  0.9321667700000000,  0.9339268900000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.1784877600000000,  0.4213470100000000,  0.9834266300000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.8215122400000000,  0.5786529900000000,  0.9834266300000000 ]
  mass: 78.960000
- symbol: Tm # 49
  coordinates: [  0.2413082200000000,  0.3682476300000000,  0.5393963400000000 ]
  mass: 168.934210
- symbol: Tm # 50
  coordinates: [  0.7586917800000000,  0.6317523700000000,  0.5393963400000000 ]
  mass: 168.934210
- symbol: Tm # 51
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0832916300000000 ]
  mass: 168.934210
- symbol: Tm # 52
  coordinates: [  0.3852133500000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 168.934210
- symbol: Tm # 53
  coordinates: [  0.2586917800000000,  0.3682476300000000,  0.2106036600000000 ]
  mass: 168.934210
- symbol: Tm # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1667083700000000 ]
  mass: 168.934210
- symbol: Tm # 55
  coordinates: [  0.6147866500000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 168.934210
- symbol: Tm # 56
  coordinates: [  0.7413082200000000,  0.6317523700000000,  0.2106036600000000 ]
  mass: 168.934210
- symbol: Tm # 57
  coordinates: [  0.8682476300000000,  0.2413082200000000,  0.2893963400000000 ]
  mass: 168.934210
- symbol: Tm # 58
  coordinates: [  0.7500000000000000,  0.8852133500000000,  0.3750000000000000 ]
  mass: 168.934210
- symbol: Tm # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3332916300000000 ]
  mass: 168.934210
- symbol: Tm # 60
  coordinates: [  0.2500000000000000,  0.1147866500000000,  0.3750000000000000 ]
  mass: 168.934210
- symbol: Tm # 61
  coordinates: [  0.1317523700000000,  0.7586917800000000,  0.2893963400000000 ]
  mass: 168.934210
- symbol: Tm # 62
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4167083700000000 ]
  mass: 168.934210
- symbol: Tm # 63
  coordinates: [  0.3682476300000000,  0.7586917800000000,  0.4606036600000000 ]
  mass: 168.934210
- symbol: Tm # 64
  coordinates: [  0.6317523700000000,  0.2413082200000000,  0.4606036600000000 ]
  mass: 168.934210
- symbol: Tm # 65
  coordinates: [  0.7413082200000000,  0.8682476300000000,  0.0393963400000000 ]
  mass: 168.934210
- symbol: Tm # 66
  coordinates: [  0.2586917800000000,  0.1317523700000000,  0.0393963400000000 ]
  mass: 168.934210
- symbol: Tm # 67
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5832916299999999 ]
  mass: 168.934210
- symbol: Tm # 68
  coordinates: [  0.8852133500000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 168.934210
- symbol: Tm # 69
  coordinates: [  0.7586917800000000,  0.8682476300000000,  0.7106036600000000 ]
  mass: 168.934210
- symbol: Tm # 70
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6667083700000001 ]
  mass: 168.934210
- symbol: Tm # 71
  coordinates: [  0.1147866500000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 168.934210
- symbol: Tm # 72
  coordinates: [  0.2413082200000000,  0.1317523700000000,  0.7106036600000000 ]
  mass: 168.934210
- symbol: Tm # 73
  coordinates: [  0.3682476300000000,  0.7413082200000000,  0.7893963400000000 ]
  mass: 168.934210
- symbol: Tm # 74
  coordinates: [  0.2500000000000000,  0.3852133500000000,  0.8750000000000000 ]
  mass: 168.934210
- symbol: Tm # 75
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8332916299999999 ]
  mass: 168.934210
- symbol: Tm # 76
  coordinates: [  0.7500000000000000,  0.6147866500000000,  0.8750000000000000 ]
  mass: 168.934210
- symbol: Tm # 77
  coordinates: [  0.6317523700000000,  0.2586917800000000,  0.7893963400000000 ]
  mass: 168.934210
- symbol: Tm # 78
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9167083700000001 ]
  mass: 168.934210
- symbol: Tm # 79
  coordinates: [  0.8682476300000000,  0.2586917800000000,  0.9606036600000000 ]
  mass: 168.934210
- symbol: Tm # 80
  coordinates: [  0.1317523700000000,  0.7413082200000000,  0.9606036600000000 ]
  mass: 168.934210
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

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