Materials id 1323 / AlF3 / bdt

Phonon band structure

../../_images/mp-1323-band.png

Phonon DOS

../../_images/mp-1323-dos.png

Thermal properties at constant volume

../../_images/mp-1323-tprops.png

POSCAR.yaml

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

lattice:
- [    10.2341958099999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.2341958099999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.2142931800000003 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7559855900000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7559855900000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2440144100000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2440144100000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.3765716500000000,  0.6234283500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.8765716500000000,  0.8765716500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.1234283500000000,  0.1234283500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.6234283500000000,  0.3765716500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.1234283500000000,  0.8765716500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.6234283500000000,  0.6234283500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.3765716500000000,  0.3765716500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.8765716500000000,  0.1234283500000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.6736930100000000,  0.0000000000000000,  0.5881833800000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.3263069900000000,  0.0000000000000000,  0.5881833800000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.5000000000000000,  0.8263069900000000,  0.5881833800000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.0000000000000000,  0.6736930100000000,  0.4118166200000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.5000000000000000,  0.1736930100000000,  0.5881833800000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.1287453300000000,  0.3712546700000000,  0.9098494200000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.8712546700000000,  0.6287453300000000,  0.9098494200000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.1287453300000000,  0.6287453300000000,  0.9098494200000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.3712546700000000,  0.1287453300000000,  0.0901505800000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.6287453300000000,  0.8712546700000000,  0.0901505800000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.3712546700000000,  0.8712546700000000,  0.0901505800000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.6287453300000000,  0.1287453300000000,  0.0901505800000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.8722357600000000,  0.1981472800000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.3018527200000000,  0.3722357600000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.6981472800000000,  0.6277642400000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.1277642400000000,  0.8018527200000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.3722357600000000,  0.3018527200000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.6277642400000000,  0.6981472800000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.1981472800000000,  0.8722357600000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.8018527200000000,  0.1277642400000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.6277642400000000,  0.3018527200000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.1981472800000000,  0.1277642400000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.8018527200000000,  0.8722357600000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.3722357600000000,  0.6981472800000000,  0.8368412900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.1277642400000000,  0.1981472800000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.8722357600000000,  0.8018527200000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.3018527200000000,  0.6277642400000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.6981472800000000,  0.3722357600000000,  0.1631587100000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1595456100000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8404543900000000 ]
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- symbol: F  # 43
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6628137300000000 ]
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- symbol: F  # 44
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3371862700000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.0000000000000000,  0.3263069900000000,  0.4118166200000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.1736930100000000,  0.5000000000000000,  0.4118166200000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.8263069900000000,  0.5000000000000000,  0.4118166200000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8712546700000000,  0.3712546700000000,  0.9098494200000000 ]
  mass: 18.998403
- symbol: Al # 49
  coordinates: [  0.8365105400000000,  0.0000000000000000,  0.6715160600000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.1634894600000000,  0.0000000000000000,  0.6715160600000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.5000000000000000,  0.6634894600000000,  0.6715160600000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.5000000000000000,  0.3365105400000000,  0.6715160600000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.0000000000000000,  0.8365105400000000,  0.3284839400000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.6634894600000000,  0.5000000000000000,  0.3284839400000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.3365105400000000,  0.5000000000000000,  0.3284839400000000 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.0000000000000000,  0.1634894600000000,  0.3284839400000000 ]
  mass: 26.981539
- symbol: Al # 57
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5870656200000000 ]
  mass: 26.981539
- symbol: Al # 58
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4129343800000000 ]
  mass: 26.981539
- symbol: Al # 59
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0898331200000000 ]
  mass: 26.981539
- symbol: Al # 60
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9101668800000000 ]
  mass: 26.981539
- symbol: Al # 61
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 62
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 63
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 64
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 26.981539
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