R-3m (166)¶

Date page updated: 2018-4-17
Space group type: R-3m (166) / -R 3 2”
Number of formula units (Z): 3
Phonon raw data: mp-12309-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-12309/

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:
- [     7.0535750600000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.5267875200000001,     6.1085751799999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.1571496000000003 ] # c
points:
- symbol: F  # 1
  coordinates: [  0.3140239600000000,  0.1570119800000000,  0.0695292900000000 ]
  mass: 18.998403
- symbol: F  # 2
  coordinates: [  0.8429880199999999,  0.1570119800000000,  0.0695292900000000 ]
  mass: 18.998403
- symbol: F  # 3
  coordinates: [  0.8429880199999999,  0.6859760400000000,  0.0695292900000000 ]
  mass: 18.998403
- symbol: F  # 4
  coordinates: [  0.8236786500000000,  0.6473572900000000,  0.2638040500000000 ]
  mass: 18.998403
- symbol: F  # 5
  coordinates: [  0.3526427100000000,  0.1763213500000000,  0.2638040500000000 ]
  mass: 18.998403
- symbol: F  # 6
  coordinates: [  0.8236786500000000,  0.1763213500000000,  0.2638040500000000 ]
  mass: 18.998403
- symbol: F  # 7
  coordinates: [  0.5412861100000000,  0.4587138900000000,  0.1616229800000000 ]
  mass: 18.998403
- symbol: F  # 8
  coordinates: [  0.9174277900000000,  0.4587138900000000,  0.1616229800000000 ]
  mass: 18.998403
- symbol: F  # 9
  coordinates: [  0.5412861100000000,  0.0825722100000000,  0.1616229800000000 ]
  mass: 18.998403
- symbol: F  # 10
  coordinates: [  0.1253805600000000,  0.2507611200000000,  0.1717103500000000 ]
  mass: 18.998403
- symbol: F  # 11
  coordinates: [  0.1253805600000000,  0.8746194400000000,  0.1717103500000000 ]
  mass: 18.998403
- symbol: F  # 12
  coordinates: [  0.7492388800000001,  0.8746194400000000,  0.1717103500000000 ]
  mass: 18.998403
- symbol: F  # 13
  coordinates: [  0.9806906300000000,  0.4903453100000000,  0.4028626200000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.5096546900000000,  0.4903453100000000,  0.4028626200000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.5096546900000000,  0.0193093700000000,  0.4028626200000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.4903453100000000,  0.9806906300000000,  0.5971373800000001 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.0193093700000000,  0.5096546900000000,  0.5971373800000001 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.4903453100000000,  0.5096546900000000,  0.5971373800000001 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.2079527700000000,  0.7920472300000000,  0.4949563100000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.5840944500000000,  0.7920472300000000,  0.4949563100000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.2079527700000000,  0.4159055500000000,  0.4949563100000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.7920472300000000,  0.5840944500000000,  0.5050436900000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.7920472300000000,  0.2079527700000000,  0.5050436900000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.4159055500000000,  0.2079527700000000,  0.5050436900000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.6473572900000000,  0.8236786500000000,  0.7361959500000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.1763213500000000,  0.8236786500000000,  0.7361959500000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.1763213500000000,  0.3526427100000000,  0.7361959500000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.1570119800000000,  0.3140239600000000,  0.9304707100000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.6859760400000000,  0.8429880199999999,  0.9304707100000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.1570119800000000,  0.8429880199999999,  0.9304707100000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.8746194400000000,  0.1253805600000000,  0.8282896500000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.2507611200000000,  0.1253805600000000,  0.8282896500000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.8746194400000000,  0.7492388800000001,  0.8282896500000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.4587138900000000,  0.9174277900000000,  0.8383770200000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.4587138900000000,  0.5412861100000000,  0.8383770200000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.0825722100000000,  0.5412861100000000,  0.8383770200000000 ]
  mass: 18.998403
- symbol: Na # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 22.989769
- symbol: Al # 40
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 41
  coordinates: [  0.3333333300000000,  0.1666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.1666666700000000,  0.8333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.1666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 26.981539
- symbol: Cs # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0445193200000000 ]
  mass: 132.905452
- symbol: Cs # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2888140100000000 ]
  mass: 132.905452
- symbol: Cs # 51
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3778526500000000 ]
  mass: 132.905452
- symbol: Cs # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6221473500000000 ]
  mass: 132.905452
- symbol: Cs # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7111859900000000 ]
  mass: 132.905452
- symbol: Cs # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9554806800000000 ]
  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

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.