P6_3mc (186)¶

Date page updated: 2018-4-17
Space group type: P6_3mc (186) / P 6c -2c
Number of formula units (Z): 2
Phonon raw data: mp-17313-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17313/

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:
- [     5.6962579299999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.8481289599999999,     4.9331040699999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    18.3737181099999987 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9964500700000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4964500700000000 ]
  mass: 9.012182
- symbol: O  # 3
  coordinates: [  0.8143067000000000,  0.1856933000000000,  0.8345096900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1856933000000000,  0.8143067000000000,  0.3345096900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6286134000000000,  0.8143067000000000,  0.3345096900000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8143067000000000,  0.6286134000000000,  0.8345096900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1856933000000000,  0.3713866000000000,  0.3345096900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3713866000000000,  0.1856933000000000,  0.8345096900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3386571600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8386571600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8148637200000000,  0.1851362800000000,  0.4526734000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1851362800000000,  0.3702725600000000,  0.9526734000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6297274400000000,  0.8148637200000000,  0.9526734000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3702725600000000,  0.1851362800000000,  0.4526734000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8148637200000000,  0.6297274400000000,  0.4526734000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1851362800000000,  0.8148637200000000,  0.9526734000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4517727200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9517727200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1616094300000000,  0.3232188500000000,  0.5826541700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3232188500000000,  0.1616094300000000,  0.0826541700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8383905699999999,  0.1616094300000000,  0.0826541700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1616094300000000,  0.8383905699999999,  0.5826541700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6767811500000001,  0.8383905699999999,  0.5826541700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8383905699999999,  0.6767811500000001,  0.0826541700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1913487600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6913487600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4806245800000000,  0.9612491700000000,  0.1997965500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9612491700000000,  0.4806245800000000,  0.6997965500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5193754200000000,  0.4806245800000000,  0.6997965500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4806245800000000,  0.5193754200000000,  0.1997965500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0387508300000000,  0.5193754200000000,  0.1997965500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5193754200000000,  0.0387508300000000,  0.6997965500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0836551300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5836551300000000 ]
  mass: 15.999400
- symbol: Mg # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000901700000000 ]
  mass: 24.305000
- symbol: Mg # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000901700000000 ]
  mass: 24.305000
- symbol: Mg # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7993482900000000 ]
  mass: 24.305000
- symbol: Mg # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2993482900000000 ]
  mass: 24.305000
- symbol: Mg # 39
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7335756400000000 ]
  mass: 24.305000
- symbol: Mg # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2335756400000000 ]
  mass: 24.305000
- symbol: Al # 41
  coordinates: [  0.5015624500000000,  0.0031249000000000,  0.3936194400000000 ]
  mass: 26.981539
- symbol: Al # 42
  coordinates: [  0.4984375500000000,  0.5015624500000000,  0.8936194400000000 ]
  mass: 26.981539
- symbol: Al # 43
  coordinates: [  0.8330164200000000,  0.1669835800000000,  0.6392182400000000 ]
  mass: 26.981539
- symbol: Al # 44
  coordinates: [  0.1669835800000000,  0.3339671600000000,  0.1392182400000000 ]
  mass: 26.981539
- symbol: Al # 45
  coordinates: [  0.6660328400000000,  0.8330164200000000,  0.1392182400000000 ]
  mass: 26.981539
- symbol: Al # 46
  coordinates: [  0.3339671600000000,  0.1669835800000000,  0.6392182400000000 ]
  mass: 26.981539
- symbol: Al # 47
  coordinates: [  0.8330164200000000,  0.6660328400000000,  0.6392182400000000 ]
  mass: 26.981539
- symbol: Al # 48
  coordinates: [  0.1669835800000000,  0.8330164200000000,  0.1392182400000000 ]
  mass: 26.981539
- symbol: Al # 49
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5496376300000000 ]
  mass: 26.981539
- symbol: Al # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0496376300000000 ]
  mass: 26.981539
- symbol: Al # 51
  coordinates: [  0.9968751000000000,  0.4984375500000000,  0.3936194400000000 ]
  mass: 26.981539
- symbol: Al # 52
  coordinates: [  0.0031249000000000,  0.5015624500000000,  0.8936194400000000 ]
  mass: 26.981539
- symbol: Al # 53
  coordinates: [  0.4984375500000000,  0.9968751000000000,  0.8936194400000000 ]
  mass: 26.981539
- symbol: Al # 54
  coordinates: [  0.5015624500000000,  0.4984375500000000,  0.3936194400000000 ]
  mass: 26.981539
- symbol: Al # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7671499899999999 ]
  mass: 26.981539
- symbol: Al # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2671499900000000 ]
  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

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.