Materials id 209 / Er2Se3 / bdt

Phonon band structure

../../_images/mp-209-band.png

Phonon DOS

../../_images/mp-209-dos.png

Thermal properties at constant volume

../../_images/mp-209-tprops.png

POSCAR.yaml

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

lattice:
- [     8.0586802300000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2437502499999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.8948291600000005 ] # c
points:
- symbol: Se # 1
  coordinates: [  0.4934453700000000,  0.7511673200000000,  0.0816412800000000 ]
  mass: 78.960000
- symbol: Se # 2
  coordinates: [  0.9934453700000000,  0.7488326800000000,  0.9183587200000000 ]
  mass: 78.960000
- symbol: Se # 3
  coordinates: [  0.5065546300000000,  0.7511673200000000,  0.9183587200000000 ]
  mass: 78.960000
- symbol: Se # 4
  coordinates: [  0.0065546300000000,  0.7488326800000000,  0.0816412800000000 ]
  mass: 78.960000
- symbol: Se # 5
  coordinates: [  0.2565546300000000,  0.4988326800000000,  0.6683587200000000 ]
  mass: 78.960000
- symbol: Se # 6
  coordinates: [  0.7565546300000000,  0.5011673200000000,  0.8316412800000000 ]
  mass: 78.960000
- symbol: Se # 7
  coordinates: [  0.2434453700000000,  0.4988326800000000,  0.8316412800000000 ]
  mass: 78.960000
- symbol: Se # 8
  coordinates: [  0.7434453700000000,  0.5011673200000000,  0.6683587200000000 ]
  mass: 78.960000
- symbol: Se # 9
  coordinates: [  0.0053807600000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.9946192400000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.7446192400000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.7553807600000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.4934453700000000,  0.2511673200000000,  0.5816412800000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.9934453700000000,  0.2488326800000000,  0.4183587200000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.5065546300000000,  0.2511673200000000,  0.4183587200000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.0065546300000000,  0.2488326800000000,  0.5816412800000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.2565546300000000,  0.9988326800000000,  0.1683587200000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.7565546300000000,  0.0011673200000000,  0.3316412800000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.2434453700000000,  0.9988326800000000,  0.3316412800000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7434453700000000,  0.0011673200000000,  0.1683587200000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.0053807600000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.9946192400000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.7446192400000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.7553807600000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9934453700000000,  0.7511673200000000,  0.5816412800000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.4934453700000000,  0.7488326800000000,  0.4183587200000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.0065546300000000,  0.7511673200000000,  0.4183587200000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.5065546300000000,  0.7488326800000000,  0.5816412800000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.7565546300000000,  0.4988326800000000,  0.1683587200000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2565546300000000,  0.5011673200000000,  0.3316412800000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.7434453700000000,  0.4988326800000000,  0.3316412800000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.2434453700000000,  0.5011673200000000,  0.1683587200000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.5053807600000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.4946192400000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.2446192400000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2553807600000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.9934453700000000,  0.2511673200000000,  0.0816412800000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.4934453700000000,  0.2488326800000000,  0.9183587200000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0065546300000000,  0.2511673200000000,  0.9183587200000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.5065546300000000,  0.2488326800000000,  0.0816412800000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.7565546300000000,  0.9988326800000000,  0.6683587200000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.2565546300000000,  0.0011673200000000,  0.8316412800000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.7434453700000000,  0.9988326800000000,  0.8316412800000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.2434453700000000,  0.0011673200000000,  0.6683587200000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.5053807600000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.4946192400000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.2446192400000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.2553807600000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Er # 49
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7474392100000000 ]
  mass: 167.259000
- symbol: Er # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7525607900000000 ]
  mass: 167.259000
- symbol: Er # 51
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0025607900000000 ]
  mass: 167.259000
- symbol: Er # 52
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9974392100000000 ]
  mass: 167.259000
- symbol: Er # 53
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0839135100000000 ]
  mass: 167.259000
- symbol: Er # 54
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9160864900000000 ]
  mass: 167.259000
- symbol: Er # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.6660864900000000 ]
  mass: 167.259000
- symbol: Er # 56
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8339135100000000 ]
  mass: 167.259000
- symbol: Er # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2474392100000000 ]
  mass: 167.259000
- symbol: Er # 58
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2525607900000000 ]
  mass: 167.259000
- symbol: Er # 59
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5025607900000000 ]
  mass: 167.259000
- symbol: Er # 60
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4974392100000000 ]
  mass: 167.259000
- symbol: Er # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5839135100000000 ]
  mass: 167.259000
- symbol: Er # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4160864900000000 ]
  mass: 167.259000
- symbol: Er # 63
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.1660864900000000 ]
  mass: 167.259000
- symbol: Er # 64
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.3339135100000000 ]
  mass: 167.259000
- symbol: Er # 65
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2474392100000000 ]
  mass: 167.259000
- symbol: Er # 66
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2525607900000000 ]
  mass: 167.259000
- symbol: Er # 67
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5025607900000000 ]
  mass: 167.259000
- symbol: Er # 68
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4974392100000000 ]
  mass: 167.259000
- symbol: Er # 69
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5839135100000000 ]
  mass: 167.259000
- symbol: Er # 70
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4160864900000000 ]
  mass: 167.259000
- symbol: Er # 71
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.1660864900000000 ]
  mass: 167.259000
- symbol: Er # 72
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.3339135100000000 ]
  mass: 167.259000
- symbol: Er # 73
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7474392100000000 ]
  mass: 167.259000
- symbol: Er # 74
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7525607900000000 ]
  mass: 167.259000
- symbol: Er # 75
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0025607900000000 ]
  mass: 167.259000
- symbol: Er # 76
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9974392100000000 ]
  mass: 167.259000
- symbol: Er # 77
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0839135100000000 ]
  mass: 167.259000
- symbol: Er # 78
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9160864900000000 ]
  mass: 167.259000
- symbol: Er # 79
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6660864900000000 ]
  mass: 167.259000
- symbol: Er # 80
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.8339135100000000 ]
  mass: 167.259000
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