Materials id 4727 / Ba(SbSe2)2 / bdt

Phonon band structure

../../_images/mp-4727-band.png

Phonon DOS

../../_images/mp-4727-dos.png

Thermal properties at constant volume

../../_images/mp-4727-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6038676800000005,     0.0000000000000000,     0.0291817100000000 ] # a
- [     0.0000000000000000,    20.6362051199999996,     0.0000000000000000 ] # b
- [    -8.4184494399999998,     0.0000000000000000,     8.9966754800000004 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.6881828800000001,  0.8557741400000000,  0.3615531300000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.3118171200000000,  0.3557741400000000,  0.1384468700000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.3118171200000000,  0.1442258600000000,  0.6384468700000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.6881828800000001,  0.6442258600000000,  0.8615531300000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.1081059700000000,  0.9240580100000000,  0.1048369800000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.8918940300000000,  0.4240580100000000,  0.3951630200000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.8918940300000000,  0.0759419900000000,  0.8951630200000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.1081059700000000,  0.5759419900000000,  0.6048369800000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.7409424200000000,  0.3456555600000000,  0.5781788500000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.2590575800000000,  0.8456555600000000,  0.9218211500000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.2590575800000000,  0.6543444400000000,  0.4218211500000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.7409424200000000,  0.1543444400000000,  0.0781788500000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.4841211500000000,  0.5320719100000000,  0.3417339500000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.5158788500000000,  0.0320719100000000,  0.1582660500000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.5158788500000000,  0.4679280900000000,  0.6582660500000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.4841211500000000,  0.9679280900000000,  0.8417339500000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.7205983800000000,  0.9132503700000000,  0.6701403200000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.2794016200000000,  0.4132503700000000,  0.8298596800000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.2794016200000000,  0.0867496300000000,  0.3298596800000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7205983800000000,  0.5867496300000000,  0.1701403200000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.8774458500000000,  0.0570525500000000,  0.5788687200000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.1225541500000000,  0.5570525500000000,  0.9211312800000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.1225541500000000,  0.9429474500000000,  0.4211312800000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.8774458500000000,  0.4429474500000000,  0.0788687200000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.1876312800000000,  0.2710145300000000,  0.3572770100000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.8123687200000000,  0.7710145300000000,  0.1427229900000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.8123687200000000,  0.7289854700000000,  0.6427229900000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.1876312800000000,  0.2289854700000000,  0.8572770100000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.2968308700000000,  0.7822444000000000,  0.6430143600000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.7031691300000000,  0.2822444000000000,  0.8569856400000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.7031691300000000,  0.2177556000000000,  0.3569856400000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2968308700000000,  0.7177556000000000,  0.1430143600000000 ]
  mass: 78.960000
- symbol: Sb # 33
  coordinates: [  0.0979908700000000,  0.9692459100000000,  0.8983947400000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.9020091300000000,  0.4692459100000000,  0.6016052600000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.9020091300000000,  0.0307540900000000,  0.1016052600000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.0979908700000000,  0.5307540900000000,  0.3983947400000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.5214542900000000,  0.9894219700000000,  0.3603777300000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.4785457100000000,  0.4894219700000000,  0.1396222700000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.4785457100000000,  0.0105780300000000,  0.6396222700000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.5214542900000000,  0.5105780300000000,  0.8603777300000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.1234088400000000,  0.6095597800000000,  0.1222331500000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.8765911600000000,  0.1095597800000000,  0.3777668500000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.8765911600000000,  0.3904402200000000,  0.8777668500000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.1234088400000000,  0.8904402200000000,  0.6222331500000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.6588317600000000,  0.6182741800000000,  0.6394656600000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.3411682400000000,  0.1182741800000000,  0.8605343400000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.3411682400000000,  0.3817258200000000,  0.3605343400000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.6588317600000000,  0.8817258200000000,  0.1394656600000000 ]
  mass: 121.760000
- symbol: Ba # 49
  coordinates: [  0.8361318300000000,  0.7958814200000000,  0.8924305100000000 ]
  mass: 137.327000
- symbol: Ba # 50
  coordinates: [  0.1638681700000000,  0.2958814200000000,  0.6075694900000000 ]
  mass: 137.327000
- symbol: Ba # 51
  coordinates: [  0.1638681700000000,  0.2041185800000000,  0.1075694900000000 ]
  mass: 137.327000
- symbol: Ba # 52
  coordinates: [  0.8361318300000000,  0.7041185800000000,  0.3924305100000000 ]
  mass: 137.327000
- symbol: Ba # 53
  coordinates: [  0.6635248700000000,  0.1918598600000000,  0.6071341000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.3364751300000000,  0.6918598600000000,  0.8928659000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.3364751300000000,  0.8081401400000000,  0.3928659000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.6635248700000000,  0.3081401400000000,  0.1071341000000000 ]
  mass: 137.327000
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

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.

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