Materials id 17886 / K2Al2Sb3 / P2_1/c (14)

Phonon band structure

../../_images/mp-17886-band.png

Phonon DOS

../../_images/mp-17886-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17886-tprops.png

POSCAR.yaml

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

lattice:
- [    14.7756173999999998,     0.0000000000000000,     0.0079849200000000 ] # a
- [     0.0000000000000000,     7.1703758700000000,     0.0000000000000000 ] # b
- [    -0.1491311800000000,     0.0000000000000000,    16.6687611300000000 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.1864134700000000,  0.7128208300000000,  0.8284704700000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.8135865300000000,  0.2128208300000000,  0.6715295300000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.8135865300000000,  0.2871791700000000,  0.1715295300000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.1864134700000000,  0.7871791700000000,  0.3284704700000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.5952325100000000,  0.2094960100000000,  0.7304688800000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.4047674900000000,  0.7094960100000000,  0.7695311200000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.4047674900000000,  0.7905039900000000,  0.2695311200000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.5952325100000000,  0.2905039900000000,  0.2304688800000000 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.3168828400000000,  0.2309140100000000,  0.8225052800000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.6831171600000000,  0.7309140100000000,  0.6774947200000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.6831171600000000,  0.7690859900000000,  0.1774947200000000 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.3168828400000000,  0.2690859900000000,  0.3225052800000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.0953787500000000,  0.2343355100000000,  0.7614206100000001 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.9046212500000000,  0.7343355100000000,  0.7385793899999999 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.9046212500000000,  0.7656644900000000,  0.2385793900000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.0953787500000000,  0.2656644900000000,  0.2614206100000000 ]
  mass: 26.981539
- symbol: K  # 17
  coordinates: [  0.6411439300000000,  0.0270198400000000,  0.9916143600000000 ]
  mass: 39.098300
- symbol: K  # 18
  coordinates: [  0.3588560700000000,  0.5270198400000000,  0.5083856400000000 ]
  mass: 39.098300
- symbol: K  # 19
  coordinates: [  0.3588560700000000,  0.9729801600000000,  0.0083856400000000 ]
  mass: 39.098300
- symbol: K  # 20
  coordinates: [  0.6411439300000000,  0.4729801600000000,  0.4916143600000000 ]
  mass: 39.098300
- symbol: K  # 21
  coordinates: [  0.1504675700000000,  0.4555346900000000,  0.0189971500000000 ]
  mass: 39.098300
- symbol: K  # 22
  coordinates: [  0.8495324300000000,  0.9555346900000000,  0.4810028500000000 ]
  mass: 39.098300
- symbol: K  # 23
  coordinates: [  0.8495324300000000,  0.5444653100000000,  0.9810028500000000 ]
  mass: 39.098300
- symbol: K  # 24
  coordinates: [  0.1504675700000000,  0.0444653100000000,  0.5189971500000000 ]
  mass: 39.098300
- symbol: K  # 25
  coordinates: [  0.4265071300000000,  0.4692081700000000,  0.1099468500000000 ]
  mass: 39.098300
- symbol: K  # 26
  coordinates: [  0.5734928700000000,  0.9692081700000000,  0.3900531500000000 ]
  mass: 39.098300
- symbol: K  # 27
  coordinates: [  0.5734928700000000,  0.5307918300000000,  0.8900531500000000 ]
  mass: 39.098300
- symbol: K  # 28
  coordinates: [  0.4265071300000000,  0.0307918300000000,  0.6099468500000000 ]
  mass: 39.098300
- symbol: K  # 29
  coordinates: [  0.9427393600000000,  0.0474848400000000,  0.8963513400000001 ]
  mass: 39.098300
- symbol: K  # 30
  coordinates: [  0.0572606400000000,  0.5474848400000000,  0.6036486599999999 ]
  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.0572606400000000,  0.9525151600000000,  0.1036486600000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.9427393600000000,  0.4525151600000000,  0.3963513400000000 ]
  mass: 39.098300
- symbol: Sb # 33
  coordinates: [  0.4741060100000000,  0.0338487500000000,  0.8257834800000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.5258939900000000,  0.5338487500000000,  0.6742165200000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.5258939900000000,  0.9661512500000000,  0.1742165200000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.4741060100000000,  0.4661512500000000,  0.3257834800000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.3355793700000000,  0.5505795300000000,  0.9029962600000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.6644206300000000,  0.0505795300000000,  0.5970037400000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.6644206300000000,  0.4494204700000000,  0.0970037400000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.3355793700000000,  0.9494204700000000,  0.4029962600000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.1712653500000000,  0.0561767600000000,  0.8890091900000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.8287346500000000,  0.5561767600000000,  0.6109908100000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.8287346500000000,  0.9438232400000000,  0.1109908100000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.1712653500000000,  0.4438232400000000,  0.3890091900000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.2486873900000000,  0.1766300900000000,  0.1759379300000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.7513126100000000,  0.6766300900000000,  0.3240620700000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.7513126100000000,  0.8233699100000000,  0.8240620700000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.2486873900000000,  0.3233699100000000,  0.6759379300000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.0232230900000000,  0.5373672900000001,  0.8342119800000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.9767769100000000,  0.0373672900000000,  0.6657880200000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.9767769100000000,  0.4626327100000000,  0.1657880200000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.0232230900000000,  0.9626327099999999,  0.3342119800000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.2516171200000000,  0.7726681600000000,  0.1790713800000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.7483828800000000,  0.2726681600000000,  0.3209286200000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.7483828800000000,  0.2273318400000000,  0.8209286200000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.2516171200000000,  0.7273318400000000,  0.6790713800000000 ]
  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
- 53
- 54
- 55
- 56

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