Materials id 844 / Ca3N2 / bdt

Phonon band structure

../../_images/mp-844-band.png

Phonon DOS

../../_images/mp-844-dos.png

Thermal properties at constant volume

../../_images/mp-844-tprops.png

POSCAR.yaml

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

lattice:
- [    11.3221118000000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.3221118000000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3221118000000001 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.0404998700000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.2500000000000000,  0.5404998700000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.9595001300000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.2500000000000000,  0.4595001300000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.0404998700000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.4595001300000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.4595001300000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.2500000000000000,  0.9595001300000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.5404998700000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.2500000000000000,  0.0404998700000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.4595001300000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.0404998700000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.5404998700000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.7500000000000000,  0.0404998700000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.4595001300000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.7500000000000000,  0.9595001300000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.5404998700000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.9595001300000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.9595001300000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.7500000000000000,  0.4595001300000000,  0.5000000000000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0404998700000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.7500000000000000,  0.5404998700000000,  0.0000000000000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.9595001300000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.5404998700000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: Ca # 33
  coordinates: [  0.3827564300000000,  0.8897248600000000,  0.8455261700000000 ]
  mass: 40.078000
- symbol: Ca # 34
  coordinates: [  0.1544738300000000,  0.8827564300000000,  0.6102751400000000 ]
  mass: 40.078000
- symbol: Ca # 35
  coordinates: [  0.6172435700000000,  0.6102751400000000,  0.8455261700000000 ]
  mass: 40.078000
- symbol: Ca # 36
  coordinates: [  0.3827564300000000,  0.1102751400000000,  0.6544738300000000 ]
  mass: 40.078000
- symbol: Ca # 37
  coordinates: [  0.6544738300000000,  0.6172435700000000,  0.3897248600000000 ]
  mass: 40.078000
- symbol: Ca # 38
  coordinates: [  0.6102751400000000,  0.1544738300000000,  0.8827564300000000 ]
  mass: 40.078000
- symbol: Ca # 39
  coordinates: [  0.6102751400000000,  0.8455261700000000,  0.6172435700000000 ]
  mass: 40.078000
- symbol: Ca # 40
  coordinates: [  0.3897248600000000,  0.6544738300000000,  0.6172435700000000 ]
  mass: 40.078000
- symbol: Ca # 41
  coordinates: [  0.3455261700000000,  0.8827564300000000,  0.3897248600000000 ]
  mass: 40.078000
- symbol: Ca # 42
  coordinates: [  0.6172435700000000,  0.3897248600000000,  0.6544738300000000 ]
  mass: 40.078000
- symbol: Ca # 43
  coordinates: [  0.8455261700000000,  0.6172435700000000,  0.6102751400000000 ]
  mass: 40.078000
- symbol: Ca # 44
  coordinates: [  0.3897248600000000,  0.3455261700000000,  0.8827564300000000 ]
  mass: 40.078000
- symbol: Ca # 45
  coordinates: [  0.1102751400000000,  0.8455261700000000,  0.8827564300000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.8897248600000000,  0.6544738300000000,  0.8827564300000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.8897248600000000,  0.3455261700000000,  0.6172435700000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.8455261700000000,  0.8827564300000000,  0.1102751400000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.1172435700000000,  0.3897248600000000,  0.8455261700000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.8827564300000000,  0.8897248600000000,  0.6544738300000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.3455261700000000,  0.6172435700000000,  0.8897248600000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.1172435700000000,  0.6102751400000000,  0.6544738300000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.1544738300000000,  0.6172435700000000,  0.1102751400000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.8827564300000000,  0.1102751400000000,  0.8455261700000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.6544738300000000,  0.8827564300000000,  0.8897248600000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.1102751400000000,  0.1544738300000000,  0.6172435700000000 ]
  mass: 40.078000
- symbol: Ca # 57
  coordinates: [  0.8827564300000000,  0.3897248600000000,  0.3455261700000000 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.6544738300000000,  0.3827564300000000,  0.1102751400000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.1172435700000000,  0.1102751400000000,  0.3455261700000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.8827564300000000,  0.6102751400000000,  0.1544738300000000 ]
  mass: 40.078000
- symbol: Ca # 61
  coordinates: [  0.1544738300000000,  0.1172435700000000,  0.8897248600000000 ]
  mass: 40.078000
- symbol: Ca # 62
  coordinates: [  0.1102751400000000,  0.6544738300000000,  0.3827564300000000 ]
  mass: 40.078000
- symbol: Ca # 63
  coordinates: [  0.1102751400000000,  0.3455261700000000,  0.1172435700000000 ]
  mass: 40.078000
- symbol: Ca # 64
  coordinates: [  0.8897248600000000,  0.1544738300000000,  0.1172435700000000 ]
  mass: 40.078000
- symbol: Ca # 65
  coordinates: [  0.8455261700000000,  0.3827564300000000,  0.8897248600000000 ]
  mass: 40.078000
- symbol: Ca # 66
  coordinates: [  0.1172435700000000,  0.8897248600000000,  0.1544738300000000 ]
  mass: 40.078000
- symbol: Ca # 67
  coordinates: [  0.3455261700000000,  0.1172435700000000,  0.1102751400000000 ]
  mass: 40.078000
- symbol: Ca # 68
  coordinates: [  0.8897248600000000,  0.8455261700000000,  0.3827564300000000 ]
  mass: 40.078000
- symbol: Ca # 69
  coordinates: [  0.6102751400000000,  0.3455261700000000,  0.3827564300000000 ]
  mass: 40.078000
- symbol: Ca # 70
  coordinates: [  0.3897248600000000,  0.1544738300000000,  0.3827564300000000 ]
  mass: 40.078000
- symbol: Ca # 71
  coordinates: [  0.3897248600000000,  0.8455261700000000,  0.1172435700000000 ]
  mass: 40.078000
- symbol: Ca # 72
  coordinates: [  0.3455261700000000,  0.3827564300000000,  0.6102751400000000 ]
  mass: 40.078000
- symbol: Ca # 73
  coordinates: [  0.6172435700000000,  0.8897248600000000,  0.3455261700000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.3827564300000000,  0.3897248600000000,  0.1544738300000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.8455261700000000,  0.1172435700000000,  0.3897248600000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.6172435700000000,  0.1102751400000000,  0.1544738300000000 ]
  mass: 40.078000
- symbol: Ca # 77
  coordinates: [  0.6544738300000000,  0.1172435700000000,  0.6102751400000000 ]
  mass: 40.078000
- symbol: Ca # 78
  coordinates: [  0.3827564300000000,  0.6102751400000000,  0.3455261700000000 ]
  mass: 40.078000
- symbol: Ca # 79
  coordinates: [  0.1544738300000000,  0.3827564300000000,  0.3897248600000000 ]
  mass: 40.078000
- symbol: Ca # 80
  coordinates: [  0.6102751400000000,  0.6544738300000000,  0.1172435700000000 ]
  mass: 40.078000
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