P3m1 (156)¶

Date page updated: 2018-4-17
Space group type: P3m1 (156) / P 3 -2”
Number of formula units (Z): 17
Phonon raw data: mp-569666-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-569666/

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:
- [     4.2218106300000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -2.1109053200000001,     3.6561952600000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,   116.4214315300000067 ] # c
points:
- symbol: Cd # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4853372400000000 ]
  mass: 112.411000
- symbol: Cd # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7205658600000000 ]
  mass: 112.411000
- symbol: Cd # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3676483600000000 ]
  mass: 112.411000
- symbol: Cd # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6617516600000000 ]
  mass: 112.411000
- symbol: Cd # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9558636500000000 ]
  mass: 112.411000
- symbol: Cd # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8382388500000000 ]
  mass: 112.411000
- symbol: Cd # 7
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5441535000000000 ]
  mass: 112.411000
- symbol: Cd # 8
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8970570000000000 ]
  mass: 112.411000
- symbol: Cd # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3088132800000000 ]
  mass: 112.411000
- symbol: Cd # 10
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2499833800000000 ]
  mass: 112.411000
- symbol: Cd # 11
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1323440300000000 ]
  mass: 112.411000
- symbol: Cd # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0146893800000000 ]
  mass: 112.411000
- symbol: Cd # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6029490300000000 ]
  mass: 112.411000
- symbol: Cd # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0735201900000000 ]
  mass: 112.411000
- symbol: Cd # 15
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4264888700000000 ]
  mass: 112.411000
- symbol: Cd # 16
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7794110900000000 ]
  mass: 112.411000
- symbol: Cd # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1911639000000000 ]
  mass: 112.411000
- symbol: I  # 18
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3234618500000000 ]
  mass: 126.904470
- symbol: I  # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4411377900000000 ]
  mass: 126.904470
- symbol: I  # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5588001500000001 ]
  mass: 126.904470
- symbol: I  # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9412225600000000 ]
  mass: 126.904470
- symbol: I  # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2941696800000000 ]
  mass: 126.904470
- symbol: I  # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8824141599999999 ]
  mass: 126.904470
- symbol: I  # 24
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1469904200000000 ]
  mass: 126.904470
- symbol: I  # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1765199100000000 ]
  mass: 126.904470
- symbol: I  # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6471076700000000 ]
  mass: 126.904470
- symbol: I  # 27
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2353396300000000 ]
  mass: 126.904470
- symbol: I  # 28
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9705107600000000 ]
  mass: 126.904470
- symbol: I  # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2058115800000000 ]
  mass: 126.904470
- symbol: I  # 30
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4706950900000000 ]
  mass: 126.904470
- symbol: I  # 31
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6763971200000000 ]
  mass: 126.904470
- symbol: I  # 32
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1177004300000000 ]
  mass: 126.904470
- symbol: I  # 33
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3822966400000000 ]
  mass: 126.904470
- symbol: I  # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4118440700000000 ]
  mass: 126.904470
- symbol: I  # 35
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0588763500000000 ]
  mass: 126.904470
- symbol: I  # 36
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8528826100000000 ]
  mass: 126.904470
- symbol: I  # 37
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0293370900000000 ]
  mass: 126.904470
- symbol: I  # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0000467700000000 ]
  mass: 126.904470
- symbol: I  # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5295105500000000 ]
  mass: 126.904470
- symbol: I  # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3530051600000000 ]
  mass: 126.904470
- symbol: I  # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6175951900000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7059246900000000 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9117004700000000 ]
  mass: 126.904470
- symbol: I  # 44
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0881673500000000 ]
  mass: 126.904470
- symbol: I  # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7940586100000000 ]
  mass: 126.904470
- symbol: I  # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8235938500000000 ]
  mass: 126.904470
- symbol: I  # 47
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5883070700000000 ]
  mass: 126.904470
- symbol: I  # 48
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7647684700000000 ]
  mass: 126.904470
- symbol: I  # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7352117200000000 ]
  mass: 126.904470
- symbol: I  # 50
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2646310100000000 ]
  mass: 126.904470
- symbol: I  # 51
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4999842600000000 ]
  mass: 126.904470
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

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.