Materials id 2514 / Mg3P2 / bdt

Phonon band structure

../../_images/mp-2514-band.png

Phonon DOS

../../_images/mp-2514-dos.png

Thermal properties at constant volume

../../_images/mp-2514-tprops.png

POSCAR.yaml

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

lattice:
- [    11.9847928899999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.9847928899999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.9847928899999996 ] # c
points:
- symbol: Mg # 1
  coordinates: [  0.8532029000000000,  0.8798332200000000,  0.1131948900000000 ]
  mass: 24.305000
- symbol: Mg # 2
  coordinates: [  0.1201667800000000,  0.6131948900000000,  0.6467971000000000 ]
  mass: 24.305000
- symbol: Mg # 3
  coordinates: [  0.8868051100000000,  0.6467971000000000,  0.8798332200000000 ]
  mass: 24.305000
- symbol: Mg # 4
  coordinates: [  0.8798332200000000,  0.8868051100000000,  0.6467971000000000 ]
  mass: 24.305000
- symbol: Mg # 5
  coordinates: [  0.8868051100000000,  0.3532029000000000,  0.6201667800000000 ]
  mass: 24.305000
- symbol: Mg # 6
  coordinates: [  0.8798332200000000,  0.1131948900000000,  0.8532029000000000 ]
  mass: 24.305000
- symbol: Mg # 7
  coordinates: [  0.1131948900000000,  0.8532029000000000,  0.8798332200000000 ]
  mass: 24.305000
- symbol: Mg # 8
  coordinates: [  0.1131948900000000,  0.1467971000000000,  0.6201667800000000 ]
  mass: 24.305000
- symbol: Mg # 9
  coordinates: [  0.1201667800000000,  0.3868051100000000,  0.8532029000000000 ]
  mass: 24.305000
- symbol: Mg # 10
  coordinates: [  0.6467971000000000,  0.8798332200000000,  0.8868051100000000 ]
  mass: 24.305000
- symbol: Mg # 11
  coordinates: [  0.3532029000000000,  0.6201667800000000,  0.8868051100000000 ]
  mass: 24.305000
- symbol: Mg # 12
  coordinates: [  0.1467971000000000,  0.6201667800000000,  0.1131948900000000 ]
  mass: 24.305000
- symbol: Mg # 13
  coordinates: [  0.6467971000000000,  0.6201667800000000,  0.3868051100000000 ]
  mass: 24.305000
- symbol: Mg # 14
  coordinates: [  0.3798332200000000,  0.8868051100000000,  0.8532029000000000 ]
  mass: 24.305000
- symbol: Mg # 15
  coordinates: [  0.6131948900000000,  0.8532029000000000,  0.6201667800000000 ]
  mass: 24.305000
- symbol: Mg # 16
  coordinates: [  0.6201667800000000,  0.6131948900000000,  0.8532029000000000 ]
  mass: 24.305000
- symbol: Mg # 17
  coordinates: [  0.6131948900000000,  0.1467971000000000,  0.8798332200000000 ]
  mass: 24.305000
- symbol: Mg # 18
  coordinates: [  0.6201667800000000,  0.3868051100000000,  0.6467971000000000 ]
  mass: 24.305000
- symbol: Mg # 19
  coordinates: [  0.3868051100000000,  0.6467971000000000,  0.6201667800000000 ]
  mass: 24.305000
- symbol: Mg # 20
  coordinates: [  0.3868051100000000,  0.3532029000000000,  0.8798332200000000 ]
  mass: 24.305000
- symbol: Mg # 21
  coordinates: [  0.3798332200000000,  0.1131948900000000,  0.6467971000000000 ]
  mass: 24.305000
- symbol: Mg # 22
  coordinates: [  0.8532029000000000,  0.6201667800000000,  0.6131948900000000 ]
  mass: 24.305000
- symbol: Mg # 23
  coordinates: [  0.1467971000000000,  0.8798332200000000,  0.6131948900000000 ]
  mass: 24.305000
- symbol: Mg # 24
  coordinates: [  0.3532029000000000,  0.8798332200000000,  0.3868051100000000 ]
  mass: 24.305000
- symbol: Mg # 25
  coordinates: [  0.3532029000000000,  0.3798332200000000,  0.6131948900000000 ]
  mass: 24.305000
- symbol: Mg # 26
  coordinates: [  0.6201667800000000,  0.1131948900000000,  0.1467971000000000 ]
  mass: 24.305000
- symbol: Mg # 27
  coordinates: [  0.3868051100000000,  0.1467971000000000,  0.3798332200000000 ]
  mass: 24.305000
- symbol: Mg # 28
  coordinates: [  0.3798332200000000,  0.3868051100000000,  0.1467971000000000 ]
  mass: 24.305000
- symbol: Mg # 29
  coordinates: [  0.3868051100000000,  0.8532029000000000,  0.1201667800000000 ]
  mass: 24.305000
- symbol: Mg # 30
  coordinates: [  0.3798332200000000,  0.6131948900000000,  0.3532029000000000 ]
  mass: 24.305000
- symbol: Mg # 31
  coordinates: [  0.6131948900000000,  0.3532029000000000,  0.3798332200000000 ]
  mass: 24.305000
- symbol: Mg # 32
  coordinates: [  0.6131948900000000,  0.6467971000000000,  0.1201667800000000 ]
  mass: 24.305000
- symbol: Mg # 33
  coordinates: [  0.6201667800000000,  0.8868051100000000,  0.3532029000000000 ]
  mass: 24.305000
- symbol: Mg # 34
  coordinates: [  0.1467971000000000,  0.3798332200000000,  0.3868051100000000 ]
  mass: 24.305000
- symbol: Mg # 35
  coordinates: [  0.8532029000000000,  0.1201667800000000,  0.3868051100000000 ]
  mass: 24.305000
- symbol: Mg # 36
  coordinates: [  0.6467971000000000,  0.1201667800000000,  0.6131948900000000 ]
  mass: 24.305000
- symbol: Mg # 37
  coordinates: [  0.1467971000000000,  0.1201667800000000,  0.8868051100000000 ]
  mass: 24.305000
- symbol: Mg # 38
  coordinates: [  0.8798332200000000,  0.3868051100000000,  0.3532029000000000 ]
  mass: 24.305000
- symbol: Mg # 39
  coordinates: [  0.1131948900000000,  0.3532029000000000,  0.1201667800000000 ]
  mass: 24.305000
- symbol: Mg # 40
  coordinates: [  0.1201667800000000,  0.1131948900000000,  0.3532029000000000 ]
  mass: 24.305000
- symbol: Mg # 41
  coordinates: [  0.1131948900000000,  0.6467971000000000,  0.3798332200000000 ]
  mass: 24.305000
- symbol: Mg # 42
  coordinates: [  0.1201667800000000,  0.8868051100000000,  0.1467971000000000 ]
  mass: 24.305000
- symbol: Mg # 43
  coordinates: [  0.8868051100000000,  0.1467971000000000,  0.1201667800000000 ]
  mass: 24.305000
- symbol: Mg # 44
  coordinates: [  0.8868051100000000,  0.8532029000000000,  0.3798332200000000 ]
  mass: 24.305000
- symbol: Mg # 45
  coordinates: [  0.8798332200000000,  0.6131948900000000,  0.1467971000000000 ]
  mass: 24.305000
- symbol: Mg # 46
  coordinates: [  0.3532029000000000,  0.1201667800000000,  0.1131948900000000 ]
  mass: 24.305000
- symbol: Mg # 47
  coordinates: [  0.6467971000000000,  0.3798332200000000,  0.1131948900000000 ]
  mass: 24.305000
- symbol: Mg # 48
  coordinates: [  0.8532029000000000,  0.3798332200000000,  0.8868051100000000 ]
  mass: 24.305000
- symbol: P  # 49
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 50
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- symbol: P  # 52
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- symbol: P  # 53
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.5244848200000000 ]
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- symbol: P  # 54
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- symbol: P  # 55
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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

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