Materials id 32688 / Nd2Se3 / I-42d (122)

Phonon band structure

../../_images/mp-32688-band.png

Phonon DOS

../../_images/mp-32688-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-32688-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7930011399999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.7930011399999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    26.3814968299999997 ] # c
points:
- symbol: Nd # 1
  coordinates: [  0.7435725900000000,  0.8675731100000000,  0.5401423100000000 ]
  mass: 144.242000
- symbol: Nd # 2
  coordinates: [  0.2564274100000000,  0.1324268900000000,  0.5401423100000000 ]
  mass: 144.242000
- symbol: Nd # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0831429700000000 ]
  mass: 144.242000
- symbol: Nd # 4
  coordinates: [  0.8814033900000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 144.242000
- symbol: Nd # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1668570300000000 ]
  mass: 144.242000
- symbol: Nd # 6
  coordinates: [  0.7564274100000000,  0.8675731100000000,  0.2098576900000000 ]
  mass: 144.242000
- symbol: Nd # 7
  coordinates: [  0.1185966100000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 144.242000
- symbol: Nd # 8
  coordinates: [  0.2435725900000000,  0.1324268900000000,  0.2098576900000000 ]
  mass: 144.242000
- symbol: Nd # 9
  coordinates: [  0.3675731100000000,  0.7435725900000000,  0.2901423100000000 ]
  mass: 144.242000
- symbol: Nd # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3331429700000000 ]
  mass: 144.242000
- symbol: Nd # 11
  coordinates: [  0.2500000000000000,  0.3814033900000000,  0.3750000000000000 ]
  mass: 144.242000
- symbol: Nd # 12
  coordinates: [  0.7500000000000000,  0.6185966100000000,  0.3750000000000000 ]
  mass: 144.242000
- symbol: Nd # 13
  coordinates: [  0.6324268900000000,  0.2564274100000000,  0.2901423100000000 ]
  mass: 144.242000
- symbol: Nd # 14
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.4168570300000000 ]
  mass: 144.242000
- symbol: Nd # 15
  coordinates: [  0.8675731100000000,  0.2564274100000000,  0.4598576900000000 ]
  mass: 144.242000
- symbol: Nd # 16
  coordinates: [  0.1324268900000000,  0.7435725900000000,  0.4598576900000000 ]
  mass: 144.242000
- symbol: Nd # 17
  coordinates: [  0.2435725900000000,  0.3675731100000000,  0.0401423100000000 ]
  mass: 144.242000
- symbol: Nd # 18
  coordinates: [  0.7564274100000000,  0.6324268900000000,  0.0401423100000000 ]
  mass: 144.242000
- symbol: Nd # 19
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5831429700000000 ]
  mass: 144.242000
- symbol: Nd # 20
  coordinates: [  0.3814033900000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 144.242000
- symbol: Nd # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6668570300000000 ]
  mass: 144.242000
- symbol: Nd # 22
  coordinates: [  0.2564274100000000,  0.3675731100000000,  0.7098576900000000 ]
  mass: 144.242000
- symbol: Nd # 23
  coordinates: [  0.6185966100000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 144.242000
- symbol: Nd # 24
  coordinates: [  0.7435725900000000,  0.6324268900000000,  0.7098576900000000 ]
  mass: 144.242000
- symbol: Nd # 25
  coordinates: [  0.8675731100000000,  0.2435725900000000,  0.7901423100000000 ]
  mass: 144.242000
- symbol: Nd # 26
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8331429700000000 ]
  mass: 144.242000
- symbol: Nd # 27
  coordinates: [  0.7500000000000000,  0.8814033900000000,  0.8750000000000000 ]
  mass: 144.242000
- symbol: Nd # 28
  coordinates: [  0.2500000000000000,  0.1185966100000000,  0.8750000000000000 ]
  mass: 144.242000
- symbol: Nd # 29
  coordinates: [  0.1324268900000000,  0.7564274100000000,  0.7901423100000000 ]
  mass: 144.242000
- symbol: Nd # 30
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9168570300000000 ]
  mass: 144.242000
- symbol: Nd # 31
  coordinates: [  0.3675731100000000,  0.7564274100000000,  0.9598576900000000 ]
  mass: 144.242000
- symbol: Nd # 32
  coordinates: [  0.6324268900000000,  0.2435725900000000,  0.9598576900000000 ]
  mass: 144.242000
- symbol: Se # 33
  coordinates: [  0.1780269900000000,  0.0746608100000000,  0.1027268300000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.5751702200000000,  0.3273307600000000,  0.0675361800000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.5751702200000000,  0.1726692400000000,  0.1824638200000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.4248297800000000,  0.6726692399999999,  0.0675361800000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.4248297800000000,  0.8273307600000001,  0.1824638200000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.1780269900000000,  0.4253391900000000,  0.1472731700000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.8219730100000000,  0.9253391900000000,  0.1027268300000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.8219730100000000,  0.5746608100000000,  0.1472731700000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.6724783200000000,  0.5804078100000000,  0.2653088200000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.0804078100000000,  0.8275216800000000,  0.2346911800000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.0746608100000000,  0.6780269900000000,  0.3527268300000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.9195921900000000,  0.1724783200000000,  0.2346911800000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.9253391900000000,  0.3219730100000000,  0.3527268300000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.3275216800000000,  0.4195921900000000,  0.2653088200000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.6726692399999999,  0.9248297800000000,  0.3175361800000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.3273307600000000,  0.0751702200000000,  0.3175361800000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.1726692400000000,  0.0751702200000000,  0.4324638200000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.5746608100000000,  0.3219730100000000,  0.3972731700000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.5804078100000000,  0.1724783200000000,  0.5153088200000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.4253391900000000,  0.6780269900000000,  0.3972731700000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.4195921900000000,  0.8275216800000000,  0.5153088200000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.1724783200000000,  0.4195921900000000,  0.4846911800000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.8273307600000001,  0.9248297800000000,  0.4324638200000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.8275216800000000,  0.5804078100000000,  0.4846911800000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.6780269900000000,  0.5746608100000000,  0.6027268300000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.0751702200000000,  0.8273307600000001,  0.5675361799999999 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.0751702200000000,  0.6726692399999999,  0.6824638200000001 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.9248297800000000,  0.1726692400000000,  0.5675361799999999 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.9248297800000000,  0.3273307600000000,  0.6824638200000001 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.6780269900000000,  0.9253391900000000,  0.6472731700000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.3219730100000000,  0.4253391900000000,  0.6027268300000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.3219730100000000,  0.0746608100000000,  0.6472731700000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.1724783200000000,  0.0804078100000000,  0.7653088200000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.5804078100000000,  0.3275216800000000,  0.7346911800000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.5746608100000000,  0.1780269900000000,  0.8527268300000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.4195921900000000,  0.6724783200000000,  0.7346911800000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.4253391900000000,  0.8219730100000000,  0.8527268300000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.8275216800000000,  0.9195921900000000,  0.7653088200000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.1726692400000000,  0.4248297800000000,  0.8175361799999999 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.8273307600000001,  0.5751702200000000,  0.8175361799999999 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.6726692399999999,  0.5751702200000000,  0.9324638200000001 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.0746608100000000,  0.8219730100000000,  0.8972731700000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.0804078100000000,  0.6724783200000000,  0.0153088200000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.9253391900000000,  0.1780269900000000,  0.8972731700000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.9195921900000000,  0.3275216800000000,  0.0153088200000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.6724783200000000,  0.9195921900000000,  0.9846911800000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.3273307600000000,  0.4248297800000000,  0.9324638200000001 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.3275216800000000,  0.0804078100000000,  0.9846911800000000 ]
  mass: 78.960000
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