Pnma (62)¶

Date page updated: 2018-4-17
Space group type: Pnma (62) / -P 2ac 2n
Number of formula units (Z): 4
Phonon raw data: mp-28392-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-28392/

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:
- [    12.0144017699999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.2924875799999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.3983601599999993 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.6849014600000000,  0.7500000000000000,  0.7958196700000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.3150985400000000,  0.2500000000000000,  0.2041803300000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.8150985400000000,  0.2500000000000000,  0.2958196700000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.1849014600000000,  0.7500000000000000,  0.7041803300000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.9248227700000000,  0.2500000000000000,  0.0620125500000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.0751772300000000,  0.7500000000000000,  0.9379874499999999 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.4248227700000000,  0.2500000000000000,  0.4379874500000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.5751772300000000,  0.7500000000000000,  0.5620125500000001 ]
  mass: 26.981539
- symbol: Sr # 9
  coordinates: [  0.1668925200000000,  0.4804731500000000,  0.5367262699999999 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.5823527100000000,  0.4700954800000000,  0.2618502600000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.9176472900000000,  0.5299045200000000,  0.7618502600000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.0823527100000000,  0.0299045200000000,  0.2381497400000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.8331074800000000,  0.9804731500000000,  0.4632737300000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.8418700600000000,  0.7500000000000000,  0.1868682100000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.3331074800000000,  0.5195268500000000,  0.0367262700000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.6668925200000000,  0.0195268500000000,  0.9632737300000001 ]
  mass: 87.620000
- symbol: Sr # 17
  coordinates: [  0.1668925200000000,  0.0195268500000000,  0.5367262699999999 ]
  mass: 87.620000
- symbol: Sr # 18
  coordinates: [  0.8331074800000000,  0.5195268500000000,  0.4632737300000000 ]
  mass: 87.620000
- symbol: Sr # 19
  coordinates: [  0.6668925200000000,  0.4804731500000000,  0.9632737300000001 ]
  mass: 87.620000
- symbol: Sr # 20
  coordinates: [  0.3331074800000000,  0.9804731500000000,  0.0367262700000000 ]
  mass: 87.620000
- symbol: Sr # 21
  coordinates: [  0.9176472900000000,  0.9700954800000000,  0.7618502600000000 ]
  mass: 87.620000
- symbol: Sr # 22
  coordinates: [  0.0823527100000000,  0.4700954800000000,  0.2381497400000000 ]
  mass: 87.620000
- symbol: Sr # 23
  coordinates: [  0.4176472900000000,  0.5299045200000000,  0.7381497400000000 ]
  mass: 87.620000
- symbol: Sr # 24
  coordinates: [  0.5823527100000000,  0.0299045200000000,  0.2618502600000000 ]
  mass: 87.620000
- symbol: Sr # 25
  coordinates: [  0.6581299400000000,  0.2500000000000000,  0.6868682100000000 ]
  mass: 87.620000
- symbol: Sr # 26
  coordinates: [  0.3418700600000000,  0.7500000000000000,  0.3131317900000000 ]
  mass: 87.620000
- symbol: Sr # 27
  coordinates: [  0.1581299400000000,  0.2500000000000000,  0.8131317900000000 ]
  mass: 87.620000
- symbol: Sr # 28
  coordinates: [  0.4176472900000000,  0.9700954800000000,  0.7381497400000000 ]
  mass: 87.620000
- symbol: Sb # 29
  coordinates: [  0.6443040300000000,  0.7500000000000000,  0.3728522700000000 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [  0.8556959700000000,  0.2500000000000000,  0.8728522700000000 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [  0.1443040300000000,  0.7500000000000000,  0.1271477300000000 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [  0.3556959700000000,  0.2500000000000000,  0.6271477300000000 ]
  mass: 121.760000
- symbol: Sb # 33
  coordinates: [  0.6709633000000000,  0.9442717000000000,  0.6650584100000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.3290367000000000,  0.4442717000000000,  0.3349415900000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.1709633000000000,  0.5557283000000000,  0.8349415900000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.8290367000000000,  0.0557283000000000,  0.1650584100000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.3290367000000000,  0.0557283000000000,  0.3349415900000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.6709633000000000,  0.5557283000000000,  0.6650584100000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.8290367000000000,  0.4442717000000000,  0.1650584100000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.1709633000000000,  0.9442717000000000,  0.8349415900000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.3452500100000000,  0.7500000000000000,  0.5632477400000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.6547499900000000,  0.2500000000000000,  0.4367522600000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.8452500100000000,  0.7500000000000000,  0.9367522600000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.1547499900000000,  0.2500000000000000,  0.0632477400000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.5490819800000000,  0.7500000000000000,  0.1264512900000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.4509180200000000,  0.2500000000000000,  0.8735487100000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.0490819800000000,  0.7500000000000000,  0.3735487100000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.9509180200000000,  0.2500000000000000,  0.6264512900000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.9980034000000000,  0.7500000000000000,  0.5872729500000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.0019966000000000,  0.2500000000000000,  0.4127270500000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.4980034000000000,  0.7500000000000000,  0.9127270500000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.5019966000000000,  0.2500000000000000,  0.0872729500000000 ]
  mass: 121.760000
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

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.