Materials id 17667 / Sr3AlSb3 / Cmce (64)

Phonon band structure

../../_images/mp-17667-band.png

Phonon DOS

../../_images/mp-17667-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17667-tprops.png

POSCAR.yaml

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

lattice:
- [    20.3037907599999983,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.8531737000000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.5032429900000004 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.4141301500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.0858698500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.0858698500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.4141301500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.9141301500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.5858698500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.5858698500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.9141301500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Sr # 9
  coordinates: [  0.0000000000000000,  0.8099308300000000,  0.3531926800000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.0000000000000000,  0.3099308300000000,  0.1468073200000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.0000000000000000,  0.6900691700000000,  0.8531926800000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.0000000000000000,  0.1900691700000000,  0.6468073200000000 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.3239369900000000,  0.8014062800000000,  0.8702507600000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.1760630100000000,  0.8014062800000000,  0.6297492400000000 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.1760630100000000,  0.1985937200000000,  0.3702507600000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.3239369900000000,  0.1985937200000000,  0.1297492400000000 ]
  mass: 87.620000
- symbol: Sr # 17
  coordinates: [  0.1760630100000000,  0.6985937200000000,  0.1297492400000000 ]
  mass: 87.620000
- symbol: Sr # 18
  coordinates: [  0.3239369900000000,  0.6985937200000000,  0.3702507600000000 ]
  mass: 87.620000
- symbol: Sr # 19
  coordinates: [  0.3239369900000000,  0.3014062800000000,  0.6297492400000000 ]
  mass: 87.620000
- symbol: Sr # 20
  coordinates: [  0.1760630100000000,  0.3014062800000000,  0.8702507600000000 ]
  mass: 87.620000
- symbol: Sr # 21
  coordinates: [  0.5000000000000000,  0.3099308300000000,  0.3531926800000000 ]
  mass: 87.620000
- symbol: Sr # 22
  coordinates: [  0.5000000000000000,  0.8099308300000000,  0.1468073200000000 ]
  mass: 87.620000
- symbol: Sr # 23
  coordinates: [  0.5000000000000000,  0.1900691700000000,  0.8531926800000000 ]
  mass: 87.620000
- symbol: Sr # 24
  coordinates: [  0.5000000000000000,  0.6900691700000000,  0.6468073200000000 ]
  mass: 87.620000
- symbol: Sr # 25
  coordinates: [  0.8239369900000000,  0.3014062800000000,  0.8702507600000000 ]
  mass: 87.620000
- symbol: Sr # 26
  coordinates: [  0.6760630100000000,  0.3014062800000000,  0.6297492400000000 ]
  mass: 87.620000
- symbol: Sr # 27
  coordinates: [  0.6760630100000000,  0.6985937200000000,  0.3702507600000000 ]
  mass: 87.620000
- symbol: Sr # 28
  coordinates: [  0.8239369900000000,  0.6985937200000000,  0.1297492400000000 ]
  mass: 87.620000
- symbol: Sr # 29
  coordinates: [  0.6760630100000000,  0.1985937200000000,  0.1297492400000000 ]
  mass: 87.620000
- symbol: Sr # 30
  coordinates: [  0.8239369900000000,  0.1985937200000000,  0.3702507600000000 ]
  mass: 87.620000
- symbol: Sr # 31
  coordinates: [  0.8239369900000000,  0.8014062800000000,  0.6297492400000000 ]
  mass: 87.620000
- symbol: Sr # 32
  coordinates: [  0.6760630100000000,  0.8014062800000000,  0.8702507600000000 ]
  mass: 87.620000
- symbol: Sb # 33
  coordinates: [  0.0000000000000000,  0.2856347100000000,  0.3918319000000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.0000000000000000,  0.7856347100000000,  0.1081681000000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.0000000000000000,  0.2143652900000000,  0.8918319000000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.0000000000000000,  0.7143652900000000,  0.6081681000000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.3394984300000000,  0.2871269600000000,  0.8772792200000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.1605015700000000,  0.2871269600000000,  0.6227207800000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.1605015700000000,  0.7128730400000000,  0.3772792200000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.3394984300000000,  0.7128730400000000,  0.1227207800000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.1605015700000000,  0.2128730400000000,  0.1227207800000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.3394984300000000,  0.2128730400000000,  0.3772792200000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.3394984300000000,  0.7871269600000000,  0.6227207800000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.1605015700000000,  0.7871269600000000,  0.8772792200000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.5000000000000000,  0.7856347100000000,  0.3918319000000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.5000000000000000,  0.2856347100000000,  0.1081681000000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.5000000000000000,  0.7143652900000000,  0.8918319000000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.5000000000000000,  0.2143652900000000,  0.6081681000000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.8394984300000000,  0.7871269600000000,  0.8772792200000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.6605015700000000,  0.7871269600000000,  0.6227207800000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.6605015700000000,  0.2128730400000000,  0.3772792200000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.8394984300000000,  0.2128730400000000,  0.1227207800000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.6605015700000000,  0.7128730400000000,  0.1227207800000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.8394984300000000,  0.7128730400000000,  0.3772792200000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.8394984300000000,  0.2871269600000000,  0.6227207800000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.6605015700000000,  0.2871269600000000,  0.8772792200000000 ]
  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.

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