Materials id 5525 / KAlO2 / bdt

Phonon band structure

../../_images/mp-5525-band.png

Phonon DOS

../../_images/mp-5525-dos.png

Thermal properties at constant volume

../../_images/mp-5525-tprops.png

POSCAR.yaml

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

lattice:
- [     5.4469724499999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.9367511700000009,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.5437921499999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5507569600000000,  0.4840832200000000,  0.2217770200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0507569600000000,  0.0159167800000000,  0.7782229800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4492430400000000,  0.9840832200000000,  0.2782229800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9492430400000000,  0.5159167800000000,  0.7217770200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4492430400000000,  0.5159167800000000,  0.7782229800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9492430400000000,  0.9840832200000000,  0.2217770200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5507569600000000,  0.0159167800000000,  0.7217770200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0507569600000000,  0.4840832200000000,  0.2782229800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8023772200000000,  0.1579581200000000,  0.3502656500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3023772200000000,  0.3420418800000000,  0.6497343500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1976227800000000,  0.6579581200000000,  0.1497343500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6976227800000000,  0.8420418800000000,  0.8502656500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1976227800000000,  0.8420418800000000,  0.6497343500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6976227800000000,  0.6579581200000000,  0.3502656500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8023772200000000,  0.3420418800000000,  0.8502656500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5720987900000000,  0.2863540400000000,  0.0161887100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6757289600000000,  0.4036264100000000,  0.3949464000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1757289600000000,  0.0963735900000000,  0.6050536000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3242710400000000,  0.9036264100000000,  0.1050536000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8242710400000000,  0.5963735900000000,  0.8949464000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3242710400000000,  0.5963735900000000,  0.6050536000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8242710400000000,  0.9036264100000000,  0.3949464000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6757289600000000,  0.0963735900000000,  0.8949464000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1757289600000000,  0.4036264100000000,  0.1050536000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0720987900000000,  0.2863540400000000,  0.4838112900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5720987900000000,  0.2136459600000000,  0.5161887100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9279012100000000,  0.7863540400000000,  0.0161887100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4279012100000000,  0.7136459600000000,  0.9838112900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9279012100000000,  0.7136459600000000,  0.5161887100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4279012100000000,  0.7863540400000000,  0.4838112900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0720987900000000,  0.2136459600000000,  0.9838112900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3023772200000000,  0.1579581200000000,  0.1497343500000000 ]
  mass: 15.999400
- symbol: Al # 33
  coordinates: [  0.2558562900000000,  0.0079418000000000,  0.1885381700000000 ]
  mass: 26.981539
- symbol: Al # 34
  coordinates: [  0.7558562900000000,  0.4920582000000000,  0.8114618300000001 ]
  mass: 26.981539
- symbol: Al # 35
  coordinates: [  0.7441437100000000,  0.5079418000000000,  0.3114618300000000 ]
  mass: 26.981539
- symbol: Al # 36
  coordinates: [  0.2441437100000000,  0.9920582000000000,  0.6885381699999999 ]
  mass: 26.981539
- symbol: Al # 37
  coordinates: [  0.7441437100000000,  0.9920582000000000,  0.8114618300000001 ]
  mass: 26.981539
- symbol: Al # 38
  coordinates: [  0.2441437100000000,  0.5079418000000000,  0.1885381700000000 ]
  mass: 26.981539
- symbol: Al # 39
  coordinates: [  0.2558562900000000,  0.4920582000000000,  0.6885381699999999 ]
  mass: 26.981539
- symbol: Al # 40
  coordinates: [  0.7558562900000000,  0.0079418000000000,  0.3114618300000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.2815050100000000,  0.2622844200000000,  0.0636059200000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.7815050100000001,  0.2377155800000000,  0.9363940800000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.7184949899999999,  0.7622844200000000,  0.4363940800000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.2184949900000000,  0.7377155800000000,  0.5636059200000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.7184949899999999,  0.7377155800000000,  0.9363940800000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.2184949900000000,  0.7622844200000000,  0.0636059200000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.2815050100000000,  0.2377155800000000,  0.5636059200000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.7815050100000001,  0.2622844200000000,  0.4363940800000000 ]
  mass: 26.981539
- symbol: K  # 49
  coordinates: [  0.7539884100000001,  0.0097506700000000,  0.0619855000000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.2539884100000000,  0.4902493300000000,  0.9380145000000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.2460115900000000,  0.5097506700000000,  0.4380145000000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.7460115899999999,  0.9902493300000000,  0.5619855000000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.2460115900000000,  0.9902493300000000,  0.9380145000000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.7460115899999999,  0.5097506700000000,  0.0619855000000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.7539884100000001,  0.4902493300000000,  0.5619855000000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.2539884100000000,  0.0097506700000000,  0.4380145000000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.7972528800000001,  0.2617170500000000,  0.1851582300000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.2972528800000000,  0.2382829500000000,  0.8148417700000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.2027471200000000,  0.7617170500000000,  0.3148417700000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.7027471199999999,  0.7382829500000000,  0.6851582300000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.2027471200000000,  0.7382829500000000,  0.8148417700000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.7027471199999999,  0.7617170500000000,  0.1851582300000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.7972528800000001,  0.2382829500000000,  0.6851582300000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.2972528800000000,  0.2617170500000000,  0.3148417700000000 ]
  mass: 39.098300
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.

license