Materials id 15433 / K2Ga2Sb3 / P2_1/c (14)

Phonon band structure

../../_images/mp-15433-band.png

Phonon DOS

../../_images/mp-15433-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15433-tprops.png

POSCAR.yaml

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

lattice:
- [    14.7822385900000004,     0.0000000000000000,     0.0094330200000000 ] # a
- [     0.0000000000000000,     7.1381320700000002,     0.0000000000000000 ] # b
- [    -0.1380216700000000,     0.0000000000000000,    16.5876048900000015 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.1435617400000000,  0.0201331400000000,  0.9910354099999999 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.8564382600000000,  0.5201331400000000,  0.5089645900000001 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.8564382600000000,  0.9798668600000000,  0.0089645900000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.1435617400000000,  0.4798668600000000,  0.4910354100000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.6526838000000000,  0.4641243000000000,  0.0211324200000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.3473162000000000,  0.9641243000000000,  0.4788675800000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.3473162000000000,  0.5358757000000000,  0.9788675800000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.6526838000000000,  0.0358757000000000,  0.5211324200000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.9267746900000000,  0.4757434200000000,  0.1122694000000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.0732253100000000,  0.9757434200000000,  0.3877306000000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.0732253100000000,  0.5242565800000000,  0.8877306000000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.9267746900000000,  0.0242565800000000,  0.6122694000000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.4429573400000000,  0.0394868600000000,  0.8941304100000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.5570426600000000,  0.5394868600000000,  0.6058695900000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.5570426600000000,  0.9605131400000000,  0.1058695900000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.4429573400000000,  0.4605131400000000,  0.3941304100000000 ]
  mass: 39.098300
- symbol: Ga # 17
  coordinates: [  0.6844858300000000,  0.7146710400000000,  0.8328144400000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.3155141700000000,  0.2146710400000000,  0.6671855600000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.3155141700000000,  0.2853289600000000,  0.1671855600000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.6844858300000000,  0.7853289600000000,  0.3328144400000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.0915230800000000,  0.2106724700000000,  0.7305223300000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.9084769200000000,  0.7106724700000000,  0.7694776700000000 ]
  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.9084769200000000,  0.7893275300000000,  0.2694776700000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.0915230800000000,  0.2893275300000000,  0.2305223300000000 ]
  mass: 69.723000
- symbol: Ga # 25
  coordinates: [  0.8189747400000000,  0.2291172300000000,  0.8251556700000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.1810252600000000,  0.7291172299999999,  0.6748443300000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.1810252600000000,  0.7708827700000001,  0.1748443300000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.8189747400000000,  0.2708827700000000,  0.3251556700000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.5920681700000000,  0.2317000100000000,  0.7592758200000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.4079318300000000,  0.7317000100000000,  0.7407241800000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.4079318300000000,  0.7682999900000000,  0.2407241800000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.5920681700000000,  0.2682999900000000,  0.2592758200000000 ]
  mass: 69.723000
- symbol: Sb # 33
  coordinates: [  0.9750765500000000,  0.0332568100000000,  0.8282436500000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.0249234500000000,  0.5332568100000000,  0.6717563500000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.0249234500000000,  0.9667431900000000,  0.1717563500000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.9750765500000000,  0.4667431900000000,  0.3282436500000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.8363286900000000,  0.5528578500000000,  0.9020907900000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.1636713100000000,  0.0528578500000000,  0.5979092100000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.1636713100000000,  0.4471421500000000,  0.0979092100000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.8363286900000000,  0.9471421500000000,  0.4020907900000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.6703361500000000,  0.0613816600000000,  0.8880093000000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.3296638500000000,  0.5613816600000000,  0.6119907000000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.3296638500000000,  0.9386183400000000,  0.1119907000000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.6703361500000000,  0.4386183400000000,  0.3880093000000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.7491172900000000,  0.1821617100000000,  0.1794047400000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.2508827100000000,  0.6821617100000000,  0.3205952600000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.2508827100000000,  0.8178382900000000,  0.8205952600000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.7491172900000000,  0.3178382900000000,  0.6794047400000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.5241580800000000,  0.5324914700000000,  0.8360462300000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.4758419200000000,  0.0324914700000000,  0.6639537700000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.4758419200000000,  0.4675085300000000,  0.1639537700000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.5241580800000000,  0.9675085300000000,  0.3360462300000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.7519787800000000,  0.7793261300000000,  0.1841068700000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.2480212200000000,  0.2793261300000000,  0.3158931300000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.2480212200000000,  0.2206738700000000,  0.8158931300000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.7519787800000000,  0.7206738700000000,  0.6841068700000000 ]
  mass: 121.760000
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.

license