Materials id 6528 / Cs2NaAlF6 / R-3m (166)

Phonon band structure

../../_images/mp-6528-band.png

Phonon DOS

../../_images/mp-6528-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6528-tprops.png

POSCAR.yaml

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

lattice:
- [     6.1391399099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.0695699500000000,     5.3166511099999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    29.8062828800000013 ] # c
points:
- symbol: F  # 1
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  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.6172079700000001,  0.8086039800000000,  0.1315517500000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.1913960200000000,  0.3827920300000000,  0.1315517500000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.4752706500000000,  0.9505413000000000,  0.2017815900000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.8616408200000000,  0.1383591800000000,  0.0364872500000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.2767183700000000,  0.1383591800000000,  0.0364872500000000 ]
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- symbol: F  # 7
  coordinates: [  0.8616408200000000,  0.7232816300000000,  0.0364872500000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.0494587000000000,  0.5247293500000000,  0.2017815900000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.8050258500000000,  0.1949741500000000,  0.2968460900000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.3899483000000000,  0.1949741500000000,  0.2968460900000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.8050258500000000,  0.6100517000000000,  0.2968460900000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.1913960200000000,  0.8086039800000000,  0.1315517500000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.1419373200000000,  0.8580626800000000,  0.5351149200000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.2838746300000000,  0.1419373200000000,  0.4648850800000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.8580626800000000,  0.7161253700000000,  0.4648850800000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.1419373200000000,  0.2838746300000000,  0.5351149200000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.5283074800000001,  0.4716925200000000,  0.3698205800000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.9433850300000000,  0.4716925200000000,  0.3698205800000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.5283074800000001,  0.0566149700000000,  0.3698205800000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.7161253700000000,  0.8580626800000000,  0.5351149200000000 ]
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- symbol: F  # 21
  coordinates: [  0.4716925200000000,  0.5283074800000001,  0.6301794200000000 ]
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- symbol: F  # 22
  coordinates: [  0.0566149700000000,  0.5283074800000001,  0.6301794200000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.4716925200000000,  0.9433850300000000,  0.6301794200000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.8580626800000000,  0.1419373200000000,  0.4648850800000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.8086039800000000,  0.1913960200000000,  0.8684482500000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.9505413000000000,  0.4752706500000000,  0.7982184100000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.5247293500000000,  0.0494587000000000,  0.7982184100000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.8086039800000000,  0.6172079700000001,  0.8684482500000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.1949741500000000,  0.8050258500000000,  0.7031539100000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.6100517000000000,  0.8050258500000000,  0.7031539100000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.1949741500000000,  0.3899483000000000,  0.7031539100000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.3827920300000000,  0.1913960200000000,  0.8684482500000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.1383591800000000,  0.8616408200000000,  0.9635127500000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.7232816300000000,  0.8616408200000000,  0.9635127500000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.1383591800000000,  0.2767183700000000,  0.9635127500000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.5247293500000000,  0.4752706500000000,  0.7982184100000000 ]
  mass: 18.998403
- symbol: Na # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0979216000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2354117300000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4312549400000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5687450600000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7645882700000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9020783999999999 ]
  mass: 22.989769
- symbol: Al # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Cs # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1139893300000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2193440000000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0387746600000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2945586700000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4473226600000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5526773400000000 ]
  mass: 132.905452
- symbol: Cs # 55
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3721080000000000 ]
  mass: 132.905452
- symbol: Cs # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6278920000000000 ]
  mass: 132.905452
- symbol: Cs # 57
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7806560000000000 ]
  mass: 132.905452
- symbol: Cs # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8860106700000000 ]
  mass: 132.905452
- symbol: Cs # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7054413300000000 ]
  mass: 132.905452
- symbol: Cs # 60
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9612253400000000 ]
  mass: 132.905452
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

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