Materials id 28476 / SrBiSe3 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-28476-band.png

Phonon DOS

../../_images/mp-28476-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28476-tprops.png

POSCAR.yaml

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

lattice:
- [     4.1876428900000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.7204262099999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    33.1836703800000024 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.8842658799999999,  0.3053280900000000,  0.5920810600000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.3842658800000000,  0.1946719100000000,  0.4079189400000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.1157341200000000,  0.8053280900000001,  0.9079189400000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.6157341200000001,  0.6946719099999999,  0.0920810600000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.7018592500000000,  0.3616850800000000,  0.7208897700000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.2018592500000000,  0.1383149200000000,  0.2791102300000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.2981407500000000,  0.8616850800000000,  0.7791102300000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.7981407500000000,  0.6383149200000000,  0.2208897700000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.7563816300000000,  0.6359340000000000,  0.7588484300000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.2563816300000000,  0.8640660000000000,  0.2411515700000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.2436183700000000,  0.1359340000000000,  0.7411515700000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.7436183700000000,  0.3640660000000000,  0.2588484300000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.2685306500000000,  0.3325645500000000,  0.6478713100000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.7685306500000000,  0.1674354500000000,  0.3521286900000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.7314693500000000,  0.8325645500000000,  0.8521286900000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.2314693500000000,  0.6674354500000000,  0.1478713100000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.7858694899999999,  0.5378899800000000,  0.6360412200000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.2858694900000000,  0.9621100200000000,  0.3639587800000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.2141305100000000,  0.0378899800000000,  0.8639587800000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.2590425900000000,  0.2722990700000000,  0.5354224300000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.7141305100000001,  0.4621100200000000,  0.1360412200000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.2783134900000000,  0.5208386300000000,  0.3066791400000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.2216865100000000,  0.4791613700000000,  0.8066791400000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.7216865099999999,  0.0208386300000000,  0.1933208600000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.7868732500000000,  0.4671754500000000,  0.5074701300000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.2868732500000000,  0.0328245500000000,  0.4925298700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.2131267500000000,  0.9671754500000000,  0.9925298700000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.7131267500000000,  0.5328245500000000,  0.0074701300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.7258354600000000,  0.6082352100000000,  0.8846582600000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2258354600000000,  0.8917647900000000,  0.1153417400000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.2741645400000000,  0.1082352100000000,  0.6153417400000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.7741645400000000,  0.3917647900000000,  0.3846582600000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7899789800000000,  0.7551373200000000,  0.3339592400000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.2899789800000000,  0.7448626800000000,  0.6660407600000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.2100210200000000,  0.2551373200000000,  0.1660407600000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.7100210200000000,  0.2448626800000000,  0.8339592400000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.2840873200000000,  0.6043544300000000,  0.4258659500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.7840873200000000,  0.8956455700000000,  0.5741340500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.7159126800000000,  0.1043544300000000,  0.0741340500000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.2159126800000000,  0.3956455700000000,  0.9258659500000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.2884903600000000,  0.6698286700000000,  0.5470410100000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.7884903599999999,  0.8301713300000000,  0.4529589900000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.7115096400000001,  0.1698286700000000,  0.9529589900000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.2115096400000000,  0.3301713300000000,  0.0470410100000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.2409574100000000,  0.7277009300000000,  0.0354224300000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.7409574100000000,  0.7722990700000000,  0.9645775700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.7590425900000000,  0.2277009300000000,  0.4645775700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.7783134900000001,  0.9791613700000000,  0.6933208600000000 ]
  mass: 78.960000
- symbol: Sr # 49
  coordinates: [  0.2617102900000000,  0.3156693600000000,  0.3259448200000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.7617102900000000,  0.1843306400000000,  0.6740551800000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.7382897100000000,  0.8156693600000000,  0.1740551800000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.2382897100000000,  0.6843306400000000,  0.8259448200000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.7252556100000001,  0.8813348700000000,  0.0476471800000000 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.2252556100000000,  0.6186651300000000,  0.9523528200000000 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.2747443900000000,  0.3813348700000000,  0.4523528200000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.7747443899999999,  0.1186651300000000,  0.5476471800000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.1987809500000000,  0.5353132000000000,  0.0758877700000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.6987809500000000,  0.9646868000000000,  0.9241122300000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.8012190500000000,  0.0353132000000000,  0.4241122300000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.3012190500000000,  0.4646868000000000,  0.5758877700000000 ]
  mass: 87.620000
- symbol: Sr # 61
  coordinates: [  0.7703105400000000,  0.9622567900000000,  0.2941649200000000 ]
  mass: 87.620000
- symbol: Sr # 62
  coordinates: [  0.2703105400000000,  0.5377432100000000,  0.7058350799999999 ]
  mass: 87.620000
- symbol: Sr # 63
  coordinates: [  0.2296894600000000,  0.4622567900000000,  0.2058350800000000 ]
  mass: 87.620000
- symbol: Sr # 64
  coordinates: [  0.7296894600000000,  0.0377432100000000,  0.7941649200000001 ]
  mass: 87.620000
- symbol: Bi # 65
  coordinates: [  0.7810757600000000,  0.7021664500000000,  0.6091620200000000 ]
  mass: 208.980400
- symbol: Bi # 66
  coordinates: [  0.2810757600000000,  0.7978335500000000,  0.3908379800000000 ]
  mass: 208.980400
- symbol: Bi # 67
  coordinates: [  0.2189242400000000,  0.2021664500000000,  0.8908379800000000 ]
  mass: 208.980400
- symbol: Bi # 68
  coordinates: [  0.7189242400000000,  0.2978335500000000,  0.1091620200000000 ]
  mass: 208.980400
- symbol: Bi # 69
  coordinates: [  0.7813957499999999,  0.6311306300000000,  0.4841201000000000 ]
  mass: 208.980400
- symbol: Bi # 70
  coordinates: [  0.2813957500000000,  0.8688693700000000,  0.5158798999999999 ]
  mass: 208.980400
- symbol: Bi # 71
  coordinates: [  0.2186042500000000,  0.1311306300000000,  0.0158799000000000 ]
  mass: 208.980400
- symbol: Bi # 72
  coordinates: [  0.7186042500000001,  0.3688693700000000,  0.9841201000000001 ]
  mass: 208.980400
- symbol: Bi # 73
  coordinates: [  0.2793887100000000,  0.7000158900000000,  0.2713990800000000 ]
  mass: 208.980400
- symbol: Bi # 74
  coordinates: [  0.7793887100000000,  0.7999841100000000,  0.7286009200000000 ]
  mass: 208.980400
- symbol: Bi # 75
  coordinates: [  0.7206112900000000,  0.2000158900000000,  0.2286009200000000 ]
  mass: 208.980400
- symbol: Bi # 76
  coordinates: [  0.2206112900000000,  0.2999841100000000,  0.7713990800000000 ]
  mass: 208.980400
- symbol: Bi # 77
  coordinates: [  0.7787704200000000,  0.5550658200000000,  0.3604531900000000 ]
  mass: 208.980400
- symbol: Bi # 78
  coordinates: [  0.2787704200000000,  0.9449341800000000,  0.6395468100000000 ]
  mass: 208.980400
- symbol: Bi # 79
  coordinates: [  0.2212295800000000,  0.0550658200000000,  0.1395468100000000 ]
  mass: 208.980400
- symbol: Bi # 80
  coordinates: [  0.7212295800000000,  0.4449341800000000,  0.8604531900000000 ]
  mass: 208.980400
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