Materials id 3887 / Li3GaN2 / bdt

Phonon band structure

../../_images/mp-3887-band.png

Phonon DOS

../../_images/mp-3887-dos.png

Thermal properties at constant volume

../../_images/mp-3887-tprops.png

POSCAR.yaml

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

lattice:
- [     9.5503394000000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.5503394000000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.5503394000000004 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.6354616800000000,  0.1277448000000000,  0.1035004100000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6354616800000000,  0.8722552000000000,  0.3964995900000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.8645383200000000,  0.1277448000000000,  0.8964995900000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.3964995900000000,  0.6354616800000000,  0.8722552000000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.1277448000000000,  0.1035004100000000,  0.6354616800000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.3722552000000000,  0.1035004100000000,  0.3645383200000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.6035004100000000,  0.8645383200000000,  0.8722552000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3722552000000000,  0.8964995900000000,  0.1354616800000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.3964995900000000,  0.3645383200000000,  0.6277448000000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.1277448000000000,  0.8964995900000000,  0.8645383200000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6035004100000000,  0.1354616800000000,  0.6277448000000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.8645383200000000,  0.8722552000000000,  0.6035004100000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.3645383200000000,  0.8722552000000000,  0.8964995900000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3645383200000000,  0.1277448000000000,  0.6035004100000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.1354616800000000,  0.8722552000000000,  0.1035004100000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.6035004100000000,  0.3645383200000000,  0.1277448000000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.8722552000000000,  0.8964995900000000,  0.3645383200000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.6277448000000000,  0.8964995900000000,  0.6354616800000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.3964995900000000,  0.1354616800000000,  0.1277448000000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.1354616800000000,  0.1277448000000000,  0.3964995900000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.6035004100000000,  0.6354616800000000,  0.3722552000000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.8722552000000000,  0.1035004100000000,  0.1354616800000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.3964995900000000,  0.8645383200000000,  0.3722552000000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.6277448000000000,  0.1035004100000000,  0.8645383200000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.1354616800000000,  0.6277448000000000,  0.6035004100000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.1354616800000000,  0.3722552000000000,  0.8964995900000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.3645383200000000,  0.6277448000000000,  0.3964995900000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.8964995900000000,  0.1354616800000000,  0.3722552000000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.6277448000000000,  0.6035004100000000,  0.1354616800000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.8722552000000000,  0.6035004100000000,  0.8645383200000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.1035004100000000,  0.3645383200000000,  0.3722552000000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.8722552000000000,  0.3964995900000000,  0.6354616800000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.8964995900000000,  0.8645383200000000,  0.1277448000000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.6277448000000000,  0.3964995900000000,  0.3645383200000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.1035004100000000,  0.6354616800000000,  0.1277448000000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.3645383200000000,  0.3722552000000000,  0.1035004100000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.8645383200000000,  0.3722552000000000,  0.3964995900000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.8645383200000000,  0.6277448000000000,  0.1035004100000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.6354616800000000,  0.3722552000000000,  0.6035004100000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.1035004100000000,  0.8645383200000000,  0.6277448000000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.3722552000000000,  0.3964995900000000,  0.8645383200000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.1277448000000000,  0.3964995900000000,  0.1354616800000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.8964995900000000,  0.6354616800000000,  0.6277448000000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.6354616800000000,  0.6277448000000000,  0.8964995900000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.1035004100000000,  0.1354616800000000,  0.8722552000000000 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.3722552000000000,  0.6035004100000000,  0.6354616800000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.8964995900000000,  0.3645383200000000,  0.8722552000000000 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.1277448000000000,  0.6035004100000000,  0.3645383200000000 ]
  mass: 6.941000
- symbol: N  # 49
  coordinates: [  0.5223564600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.4776435400000000 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.4776435400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.7500000000000000,  0.5223564600000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.5223564600000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 57
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.4776435400000000 ]
  mass: 14.006700
- symbol: N  # 58
  coordinates: [  0.7500000000000000,  0.0223564600000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 59
  coordinates: [  0.4776435400000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 60
  coordinates: [  0.2500000000000000,  0.4776435400000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 61
  coordinates: [  0.2500000000000000,  0.9776435400000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 62
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.5223564600000000 ]
  mass: 14.006700
- symbol: N  # 63
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.5223564600000000 ]
  mass: 14.006700
- symbol: N  # 64
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 65
  coordinates: [  0.0223564600000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 66
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 67
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 68
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 69
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.9776435400000000 ]
  mass: 14.006700
- symbol: N  # 70
  coordinates: [  0.9776435400000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 71
  coordinates: [  0.2500000000000000,  0.0223564600000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 72
  coordinates: [  0.0223564600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 73
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.9776435400000000 ]
  mass: 14.006700
- symbol: N  # 74
  coordinates: [  0.2500000000000000,  0.5223564600000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 75
  coordinates: [  0.9776435400000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 76
  coordinates: [  0.7500000000000000,  0.9776435400000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 77
  coordinates: [  0.7500000000000000,  0.4776435400000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 78
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0223564600000000 ]
  mass: 14.006700
- symbol: N  # 79
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.0223564600000000 ]
  mass: 14.006700
- symbol: N  # 80
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: Ga # 81
  coordinates: [  0.1319097400000000,  0.8680902600000000,  0.3680902600000000 ]
  mass: 69.723000
- symbol: Ga # 82
  coordinates: [  0.3680902600000000,  0.8680902600000000,  0.6319097400000000 ]
  mass: 69.723000
- symbol: Ga # 83
  coordinates: [  0.6319097400000000,  0.6319097400000000,  0.6319097400000000 ]
  mass: 69.723000
- symbol: Ga # 84
  coordinates: [  0.3680902600000000,  0.1319097400000000,  0.8680902600000000 ]
  mass: 69.723000
- symbol: Ga # 85
  coordinates: [  0.8680902600000000,  0.1319097400000000,  0.6319097400000000 ]
  mass: 69.723000
- symbol: Ga # 86
  coordinates: [  0.6319097400000000,  0.1319097400000000,  0.3680902600000000 ]
  mass: 69.723000
- symbol: Ga # 87
  coordinates: [  0.3680902600000000,  0.3680902600000000,  0.3680902600000000 ]
  mass: 69.723000
- symbol: Ga # 88
  coordinates: [  0.1319097400000000,  0.3680902600000000,  0.6319097400000000 ]
  mass: 69.723000
- symbol: Ga # 89
  coordinates: [  0.6319097400000000,  0.3680902600000000,  0.8680902600000000 ]
  mass: 69.723000
- symbol: Ga # 90
  coordinates: [  0.8680902600000000,  0.3680902600000000,  0.1319097400000000 ]
  mass: 69.723000
- symbol: Ga # 91
  coordinates: [  0.1319097400000000,  0.1319097400000000,  0.1319097400000000 ]
  mass: 69.723000
- symbol: Ga # 92
  coordinates: [  0.8680902600000000,  0.6319097400000000,  0.3680902600000000 ]
  mass: 69.723000
- symbol: Ga # 93
  coordinates: [  0.3680902600000000,  0.6319097400000000,  0.1319097400000000 ]
  mass: 69.723000
- symbol: Ga # 94
  coordinates: [  0.1319097400000000,  0.6319097400000000,  0.8680902600000000 ]
  mass: 69.723000
- symbol: Ga # 95
  coordinates: [  0.8680902600000000,  0.8680902600000000,  0.8680902600000000 ]
  mass: 69.723000
- symbol: Ga # 96
  coordinates: [  0.6319097400000000,  0.8680902600000000,  0.1319097400000000 ]
  mass: 69.723000
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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