acd (142)¶

Date page updated: 2018-4-17
Space group type: I4_1/acd (142) / I 4bw 2aw -1bw
Number of formula units (Z): 32
Phonon raw data: mp-11054-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-11054/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [    11.6191857200000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.6191857200000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    19.1107683799999997 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.8610799500000000,  0.7500000000000000,  0.3750000000000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.2500000000000000,  0.3610799500000000,  0.6250000000000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.7500000000000000,  0.6389200500000000,  0.6250000000000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.1389200500000000,  0.2500000000000000,  0.3750000000000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.6389200500000000,  0.2500000000000000,  0.3750000000000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.7500000000000000,  0.1389200500000000,  0.6250000000000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.2500000000000000,  0.8610799500000000,  0.6250000000000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.3610799500000000,  0.7500000000000000,  0.3750000000000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.3788025000000000,  0.3788025000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.6211975000000000,  0.8788025000000000,  0.5000000000000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.3788025000000000,  0.1211975000000000,  0.5000000000000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.6211975000000000,  0.6211975000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.1211975000000000,  0.6211975000000000,  0.5000000000000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.8788025000000000,  0.1211975000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.1211975000000000,  0.8788025000000000,  0.2500000000000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.8788025000000000,  0.3788025000000000,  0.5000000000000000 ]
  mass: 85.467800
- symbol: Rb # 17
  coordinates: [  0.3610799500000000,  0.2500000000000000,  0.8750000000000000 ]
  mass: 85.467800
- symbol: Rb # 18
  coordinates: [  0.7500000000000000,  0.8610799500000000,  0.1250000000000000 ]
  mass: 85.467800
- symbol: Rb # 19
  coordinates: [  0.2500000000000000,  0.1389200500000000,  0.1250000000000000 ]
  mass: 85.467800
- symbol: Rb # 20
  coordinates: [  0.6389200500000000,  0.7500000000000000,  0.8750000000000000 ]
  mass: 85.467800
- symbol: Rb # 21
  coordinates: [  0.1389200500000000,  0.7500000000000000,  0.8750000000000000 ]
  mass: 85.467800
- symbol: Rb # 22
  coordinates: [  0.2500000000000000,  0.6389200500000000,  0.1250000000000000 ]
  mass: 85.467800
- symbol: Rb # 23
  coordinates: [  0.7500000000000000,  0.3610799500000000,  0.1250000000000000 ]
  mass: 85.467800
- symbol: Rb # 24
  coordinates: [  0.8610799500000000,  0.2500000000000000,  0.8750000000000000 ]
  mass: 85.467800
- symbol: Rb # 25
  coordinates: [  0.8788025000000000,  0.8788025000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 26
  coordinates: [  0.1211975000000000,  0.3788025000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 27
  coordinates: [  0.8788025000000000,  0.6211975000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 28
  coordinates: [  0.1211975000000000,  0.1211975000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 29
  coordinates: [  0.6211975000000000,  0.1211975000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 30
  coordinates: [  0.3788025000000000,  0.6211975000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 31
  coordinates: [  0.6211975000000000,  0.3788025000000000,  0.7500000000000000 ]
  mass: 85.467800
- symbol: Rb # 32
  coordinates: [  0.3788025000000000,  0.8788025000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Sn # 33
  coordinates: [  0.5629151700000000,  0.3895959300000000,  0.5548390500000000 ]
  mass: 118.710000
- symbol: Sn # 34
  coordinates: [  0.1104040700000000,  0.5629151700000000,  0.3048390500000000 ]
  mass: 118.710000
- symbol: Sn # 35
  coordinates: [  0.8895959300000000,  0.4370848300000000,  0.3048390500000000 ]
  mass: 118.710000
- symbol: Sn # 36
  coordinates: [  0.5629151700000000,  0.1104040700000000,  0.1951609500000000 ]
  mass: 118.710000
- symbol: Sn # 37
  coordinates: [  0.4370848300000000,  0.8895959300000000,  0.1951609500000000 ]
  mass: 118.710000
- symbol: Sn # 38
  coordinates: [  0.8895959300000000,  0.0629151700000000,  0.4451609500000000 ]
  mass: 118.710000
- symbol: Sn # 39
  coordinates: [  0.1104040700000000,  0.9370848300000000,  0.4451609500000000 ]
  mass: 118.710000
- symbol: Sn # 40
  coordinates: [  0.4370848300000000,  0.6104040700000000,  0.5548390500000000 ]
  mass: 118.710000
- symbol: Sn # 41
  coordinates: [  0.9370848300000000,  0.6104040700000000,  0.1951609500000000 ]
  mass: 118.710000
- symbol: Sn # 42
  coordinates: [  0.3895959300000000,  0.4370848300000000,  0.4451609500000000 ]
  mass: 118.710000
- symbol: Sn # 43
  coordinates: [  0.6104040700000000,  0.5629151700000000,  0.4451609500000000 ]
  mass: 118.710000
- symbol: Sn # 44
  coordinates: [  0.9370848300000000,  0.8895959300000000,  0.5548390500000000 ]
  mass: 118.710000
- symbol: Sn # 45
  coordinates: [  0.0629151700000000,  0.1104040700000000,  0.5548390500000000 ]
  mass: 118.710000
- symbol: Sn # 46
  coordinates: [  0.6104040700000000,  0.9370848300000000,  0.3048390500000000 ]
  mass: 118.710000
- symbol: Sn # 47
  coordinates: [  0.3895959300000000,  0.0629151700000000,  0.3048390500000000 ]
  mass: 118.710000
- symbol: Sn # 48
  coordinates: [  0.0629151700000000,  0.3895959300000000,  0.1951609500000000 ]
  mass: 118.710000
- symbol: Sn # 49
  coordinates: [  0.0629151700000000,  0.8895959300000000,  0.0548390500000000 ]
  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.6104040700000000,  0.0629151700000000,  0.8048390500000000 ]
  mass: 118.710000
- symbol: Sn # 51
  coordinates: [  0.3895959300000000,  0.9370848300000000,  0.8048390500000000 ]
  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.0629151700000000,  0.6104040700000000,  0.6951609500000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.9370848300000000,  0.3895959300000000,  0.6951609500000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.3895959300000000,  0.5629151700000000,  0.9451609500000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.6104040700000000,  0.4370848300000000,  0.9451609500000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.9370848300000000,  0.1104040700000000,  0.0548390500000000 ]
  mass: 118.710000
- symbol: Sn # 57
  coordinates: [  0.4370848300000000,  0.1104040700000000,  0.6951609500000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.8895959300000000,  0.9370848300000000,  0.9451609500000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.1104040700000000,  0.0629151700000000,  0.9451609500000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.4370848300000000,  0.3895959300000000,  0.0548390500000000 ]
  mass: 118.710000
- symbol: Sn # 61
  coordinates: [  0.5629151700000000,  0.6104040700000000,  0.0548390500000000 ]
  mass: 118.710000
- symbol: Sn # 62
  coordinates: [  0.1104040700000000,  0.4370848300000000,  0.8048390500000000 ]
  mass: 118.710000
- symbol: Sn # 63
  coordinates: [  0.8895959300000000,  0.5629151700000000,  0.8048390500000000 ]
  mass: 118.710000
- symbol: Sn # 64
  coordinates: [  0.5629151700000000,  0.8895959300000000,  0.6951609500000000 ]
  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

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.