Materials id 16167 / Na2Sn2Se5 / Pbca (61)

Phonon band structure

../../_images/mp-16167-band.png

Phonon DOS

../../_images/mp-16167-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16167-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6195215199999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.7329749000000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.4141207799999993 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.7449451300000000,  0.2935373600000000,  0.7546357200000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.2449451300000000,  0.2064626400000000,  0.2453642800000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.7550548700000000,  0.7064626400000000,  0.2546357200000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2550548700000000,  0.7935373600000000,  0.7453642800000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.2550548700000000,  0.7064626400000000,  0.2453642800000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7550548700000000,  0.7935373600000000,  0.7546357200000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.2449451300000000,  0.2935373600000000,  0.7453642800000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.7449451300000000,  0.2064626400000000,  0.2546357200000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.0013114100000000,  0.2345231000000000,  0.5053757200000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.5013114100000000,  0.2654769000000000,  0.4946242800000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.4986885900000000,  0.7654769000000000,  0.0053757200000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.9986885900000000,  0.7345231000000000,  0.9946242800000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.9986885900000000,  0.7654769000000000,  0.4946242800000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.4986885900000000,  0.7345231000000000,  0.5053757200000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.5013114100000000,  0.2345231000000000,  0.9946242800000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.0013114100000000,  0.2654769000000000,  0.0053757200000000 ]
  mass: 22.989769
- symbol: Se # 17
  coordinates: [  0.0721469000000000,  0.4300830800000000,  0.6148434300000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.9962559600000001,  0.2751642100000000,  0.2568667900000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.4962559600000000,  0.2248357900000000,  0.7431332100000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.5037440399999999,  0.7248357900000000,  0.7568667900000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.0037440400000000,  0.7751642100000000,  0.2431332100000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.0037440400000000,  0.7248357900000000,  0.7431332100000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.5037440399999999,  0.7751642100000000,  0.2568667900000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.4962559600000000,  0.2751642100000000,  0.2431332100000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9962559600000001,  0.2248357900000000,  0.7568667900000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.7554637100000000,  0.2090510200000000,  0.0016260200000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.2554637100000000,  0.2909489800000000,  0.9983739800000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.7445362900000000,  0.7909489800000000,  0.5016260200000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.2445362900000000,  0.7090510200000000,  0.4983739800000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2445362900000000,  0.7909489800000000,  0.9983739800000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.7445362900000000,  0.7090510200000000,  0.0016260200000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2554637100000000,  0.2090510200000000,  0.4983739800000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7616578800000000,  0.0677986000000000,  0.6436617700000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.2616578800000000,  0.4322014000000000,  0.3563382300000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.7383421200000000,  0.9322014000000000,  0.1436617700000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2383421200000000,  0.5677986000000000,  0.8563382300000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.2383421200000000,  0.9322014000000000,  0.3563382300000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.7383421200000000,  0.5677986000000000,  0.6436617700000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.2616578800000000,  0.0677986000000000,  0.8563382300000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.7616578800000000,  0.4322014000000000,  0.1436617700000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.9109887200000000,  0.4442325800000000,  0.8812633300000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.4109887200000000,  0.0557674200000000,  0.1187366700000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.5890112800000000,  0.5557674200000000,  0.3812633300000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.0890112800000000,  0.9442325800000000,  0.6187366700000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.5721469000000000,  0.0699169200000000,  0.3851565700000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.5890112800000000,  0.9442325800000000,  0.8812633300000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.4109887200000000,  0.4442325800000000,  0.6187366700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.9109887200000000,  0.0557674200000000,  0.3812633300000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.5721469000000000,  0.4300830800000000,  0.8851565700000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.0721469000000000,  0.0699169200000000,  0.1148434300000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.9278531000000000,  0.5699169200000000,  0.3851565700000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.4278531000000000,  0.9300830800000000,  0.6148434300000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.4278531000000000,  0.5699169200000000,  0.1148434300000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.9278531000000000,  0.9300830800000000,  0.8851565700000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.7554637100000000,  0.2909489800000000,  0.5016260200000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.0890112800000000,  0.5557674200000000,  0.1187366700000000 ]
  mass: 78.960000
- symbol: Sn # 57
  coordinates: [  0.5538330700000000,  0.0533765900000000,  0.7166817300000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.7624403199999999,  0.4692726800000000,  0.4694766100000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.2624403200000000,  0.0307273200000000,  0.5305233900000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.7375596800000001,  0.5307273200000000,  0.9694766100000000 ]
  mass: 118.710000
- symbol: Sn # 61
  coordinates: [  0.2375596800000000,  0.9692726800000000,  0.0305233900000000 ]
  mass: 118.710000
- symbol: Sn # 62
  coordinates: [  0.2375596800000000,  0.5307273200000000,  0.5305233900000000 ]
  mass: 118.710000
- symbol: Sn # 63
  coordinates: [  0.7375596800000001,  0.9692726800000000,  0.4694766100000000 ]
  mass: 118.710000
- symbol: Sn # 64
  coordinates: [  0.2624403200000000,  0.4692726800000000,  0.0305233900000000 ]
  mass: 118.710000
- symbol: Sn # 65
  coordinates: [  0.7624403199999999,  0.0307273200000000,  0.9694766100000000 ]
  mass: 118.710000
- symbol: Sn # 66
  coordinates: [  0.5538330700000000,  0.4466234100000000,  0.2166817300000000 ]
  mass: 118.710000
- symbol: Sn # 67
  coordinates: [  0.0538330700000000,  0.0533765900000000,  0.7833182700000000 ]
  mass: 118.710000
- symbol: Sn # 68
  coordinates: [  0.9461669300000000,  0.5533765899999999,  0.7166817300000000 ]
  mass: 118.710000
- symbol: Sn # 69
  coordinates: [  0.4461669300000000,  0.9466234100000001,  0.2833182700000000 ]
  mass: 118.710000
- symbol: Sn # 70
  coordinates: [  0.4461669300000000,  0.5533765899999999,  0.7833182700000000 ]
  mass: 118.710000
- symbol: Sn # 71
  coordinates: [  0.9461669300000000,  0.9466234100000001,  0.2166817300000000 ]
  mass: 118.710000
- symbol: Sn # 72
  coordinates: [  0.0538330700000000,  0.4466234100000000,  0.2833182700000000 ]
  mass: 118.710000
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

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