Materials id 568385 / SrLiGaN2 / C2/m (12)

Phonon band structure

../../_images/mp-568385-band.png

Phonon DOS

../../_images/mp-568385-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568385-tprops.png

POSCAR.yaml

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

lattice:
- [     6.0470262500000000,     0.0000000000000000,     0.0052101600000000 ] # a
- [     0.0000000000000000,    10.1026915400000004,     0.0000000000000000 ] # b
- [    -0.2903774400000000,     0.0000000000000000,    12.5724892100000005 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.9492785500000001,  0.0000000000000000,  0.2438717700000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.5000000000000000,  0.6800824900000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.5000000000000000,  0.3199175100000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.5000000000000000,  0.3335017300000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.5000000000000000,  0.6664982699999999,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.0507214500000000,  0.0000000000000000,  0.7561282300000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.4492785500000000,  0.5000000000000000,  0.2438717700000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.0000000000000000,  0.1800824900000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.0000000000000000,  0.8199175100000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.0000000000000000,  0.8335017300000001,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.0000000000000000,  0.1664982700000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.5507214499999999,  0.5000000000000000,  0.7561282300000000 ]
  mass: 87.620000
- symbol: Li # 13
  coordinates: [  0.6315466400000000,  0.8192148100000000,  0.1810227700000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3684533600000000,  0.1807851900000000,  0.8189772300000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.6315466400000000,  0.1807851900000000,  0.1810227700000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.5979861000000000,  0.0000000000000000,  0.4202080800000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.3684533600000000,  0.8192148100000000,  0.8189772300000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.4020139000000000,  0.0000000000000000,  0.5797919200000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.1315466400000000,  0.3192148100000000,  0.1810227700000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.8684533600000000,  0.6807851900000000,  0.8189772300000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.1315466400000000,  0.6807851900000000,  0.1810227700000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.0979861000000000,  0.5000000000000000,  0.4202080800000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.8684533600000000,  0.3192148100000000,  0.8189772300000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.9020139000000000,  0.5000000000000000,  0.5797919200000000 ]
  mass: 6.941000
- symbol: Ga # 25
  coordinates: [  0.6500657500000000,  0.1625822500000000,  0.6873002400000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.6500657500000000,  0.8374177500000000,  0.6873002400000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.3499342500000000,  0.8374177500000000,  0.3126997600000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.3901777600000000,  0.0000000000000000,  0.0883037500000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.6098222400000000,  0.0000000000000000,  0.9116962500000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.3499342500000000,  0.1625822500000000,  0.3126997600000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.1500657500000000,  0.6625822500000000,  0.6873002400000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.1500657500000000,  0.3374177500000000,  0.6873002400000000 ]
  mass: 69.723000
- symbol: Ga # 33
  coordinates: [  0.8499342500000000,  0.3374177500000000,  0.3126997600000000 ]
  mass: 69.723000
- symbol: Ga # 34
  coordinates: [  0.8901777600000000,  0.5000000000000000,  0.0883037500000000 ]
  mass: 69.723000
- symbol: Ga # 35
  coordinates: [  0.1098222400000000,  0.5000000000000000,  0.9116962500000000 ]
  mass: 69.723000
- symbol: Ga # 36
  coordinates: [  0.8499342500000000,  0.6625822500000000,  0.3126997600000000 ]
  mass: 69.723000
- symbol: N  # 37
  coordinates: [  0.2959390000000000,  0.8405017500000000,  0.1569573600000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.7479868400000000,  0.0000000000000000,  0.6077038800000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.3242461600000000,  0.8227954100000000,  0.6491891300000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.2520131600000000,  0.0000000000000000,  0.3922961200000000 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.2959390000000000,  0.1594982500000000,  0.1569573600000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.7040610000000000,  0.1594982500000000,  0.8430426400000000 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.6757538400000001,  0.8227954100000000,  0.3508108700000000 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.3242461600000000,  0.1772045900000000,  0.6491891300000000 ]
  mass: 14.006700
- symbol: N  # 45
  coordinates: [  0.7196037500000000,  0.0000000000000000,  0.0672453700000000 ]
  mass: 14.006700
- symbol: N  # 46
  coordinates: [  0.2803962500000000,  0.0000000000000000,  0.9327546300000000 ]
  mass: 14.006700
- symbol: N  # 47
  coordinates: [  0.6757538400000001,  0.1772045900000000,  0.3508108700000000 ]
  mass: 14.006700
- symbol: N  # 48
  coordinates: [  0.7040610000000000,  0.8405017500000000,  0.8430426400000000 ]
  mass: 14.006700
- symbol: N  # 49
  coordinates: [  0.7959390000000000,  0.3405017500000000,  0.1569573600000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.2479868400000000,  0.5000000000000000,  0.6077038800000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.8242461599999999,  0.3227954100000000,  0.6491891300000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.7520131600000000,  0.5000000000000000,  0.3922961200000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.7959390000000000,  0.6594982500000000,  0.1569573600000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.2040610000000000,  0.6594982500000000,  0.8430426400000000 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.1757538400000000,  0.3227954100000000,  0.3508108700000000 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.8242461599999999,  0.6772045900000000,  0.6491891300000000 ]
  mass: 14.006700
- symbol: N  # 57
  coordinates: [  0.2196037500000000,  0.5000000000000000,  0.0672453700000000 ]
  mass: 14.006700
- symbol: N  # 58
  coordinates: [  0.7803962500000000,  0.5000000000000000,  0.9327546300000000 ]
  mass: 14.006700
- symbol: N  # 59
  coordinates: [  0.1757538400000000,  0.6772045900000000,  0.3508108700000000 ]
  mass: 14.006700
- symbol: N  # 60
  coordinates: [  0.2040610000000000,  0.3405017500000000,  0.8430426400000000 ]
  mass: 14.006700
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
- 57
- 58
- 59
- 60

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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