Materials id 14565 / K3P6N11 / P4_132 (213)

Phonon band structure

../../_images/mp-14565-band.png

Phonon DOS

../../_images/mp-14565-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14565-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4361209499999994,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.4361209499999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4361209499999994 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.5463928700000000,  0.5463928700000000,  0.5463928700000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.7963928700000000,  0.7036071300000000,  0.2963928700000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.7036071300000000,  0.2963928700000000,  0.7963928700000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.2963928700000000,  0.7963928700000000,  0.7036071300000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.0463928700000000,  0.9536071300000000,  0.4536071300000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.9536071300000000,  0.4536071300000000,  0.0463928700000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.4536071300000000,  0.0463928700000000,  0.9536071300000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.2036071300000000,  0.2036071300000000,  0.2036071300000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.6250000000000000,  0.3023280300000000,  0.5523280300000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.6976719700000000,  0.0523280300000000,  0.8750000000000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.5523280300000000,  0.6250000000000000,  0.3023280300000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.9476719700000000,  0.3750000000000000,  0.8023280300000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.3023280300000000,  0.5523280300000000,  0.6250000000000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.4476719700000000,  0.1250000000000000,  0.1976719700000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.0523280300000000,  0.8750000000000000,  0.6976719700000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.8023280300000000,  0.9476719700000000,  0.3750000000000000 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.1976719700000000,  0.4476719700000000,  0.1250000000000000 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.8750000000000000,  0.6976719700000000,  0.0523280300000000 ]
  mass: 14.006700
- symbol: N  # 19
  coordinates: [  0.3750000000000000,  0.8023280300000000,  0.9476719700000000 ]
  mass: 14.006700
- symbol: N  # 20
  coordinates: [  0.2788822900000000,  0.0134905200000000,  0.3548946300000000 ]
  mass: 14.006700
- symbol: N  # 21
  coordinates: [  0.1250000000000000,  0.1976719700000000,  0.4476719700000000 ]
  mass: 14.006700
- symbol: N  # 22
  coordinates: [  0.2365094800000000,  0.0288822900000000,  0.6048946300000000 ]
  mass: 14.006700
- symbol: N  # 23
  coordinates: [  0.4711177100000000,  0.3951053700000000,  0.7365094800000000 ]
  mass: 14.006700
- symbol: N  # 24
  coordinates: [  0.5288822900000000,  0.8951053700000000,  0.7634905200000000 ]
  mass: 14.006700
- symbol: N  # 25
  coordinates: [  0.3951053700000000,  0.7365094800000000,  0.4711177100000000 ]
  mass: 14.006700
- symbol: N  # 26
  coordinates: [  0.1048946300000000,  0.2634905200000000,  0.9711177100000000 ]
  mass: 14.006700
- symbol: N  # 27
  coordinates: [  0.4865094800000000,  0.6451053700000000,  0.7788822900000000 ]
  mass: 14.006700
- symbol: N  # 28
  coordinates: [  0.9865094800000000,  0.8548946300000000,  0.2211177100000000 ]
  mass: 14.006700
- symbol: N  # 29
  coordinates: [  0.5134905200000000,  0.1451053700000000,  0.7211177100000000 ]
  mass: 14.006700
- symbol: N  # 30
  coordinates: [  0.8548946300000000,  0.2211177100000000,  0.9865094800000000 ]
  mass: 14.006700
- symbol: N  # 31
  coordinates: [  0.7211177100000000,  0.5134905200000000,  0.1451053700000000 ]
  mass: 14.006700
- symbol: N  # 32
  coordinates: [  0.2211177100000000,  0.9865094800000000,  0.8548946300000000 ]
  mass: 14.006700
- symbol: N  # 33
  coordinates: [  0.6451053700000000,  0.7788822900000000,  0.4865094800000000 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.7788822900000000,  0.4865094800000000,  0.6451053700000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.1451053700000000,  0.7211177100000000,  0.5134905200000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.3548946300000000,  0.2788822900000000,  0.0134905200000000 ]
  mass: 14.006700
- symbol: N  # 37
  coordinates: [  0.0134905200000000,  0.3548946300000000,  0.2788822900000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.2634905200000000,  0.9711177100000000,  0.1048946300000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.7634905200000000,  0.5288822900000000,  0.8951053700000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.0288822900000000,  0.6048946300000000,  0.2365094800000000 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.9711177100000000,  0.1048946300000000,  0.2634905200000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.8951053700000000,  0.7634905200000000,  0.5288822900000000 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.6048946300000000,  0.2365094800000000,  0.0288822900000000 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.7365094800000000,  0.4711177100000000,  0.3951053700000000 ]
  mass: 14.006700
- symbol: P  # 45
  coordinates: [  0.6777041200000000,  0.4484968300000000,  0.5340745200000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.1777041200000000,  0.0515031700000000,  0.4659254800000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.4484968300000000,  0.5340745200000000,  0.6777041200000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.5515031700000000,  0.0340745200000000,  0.8222958800000000 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.5340745200000000,  0.6777041200000000,  0.4484968300000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.9659254800000000,  0.3222958800000000,  0.9484968300000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.4277041200000000,  0.7840745200000000,  0.8015031700000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.9277041200000000,  0.7159254800000000,  0.1984968300000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.5722958800000000,  0.2840745200000000,  0.6984968300000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.7159254800000000,  0.1984968300000000,  0.9277041200000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.6984968300000000,  0.5722958800000000,  0.2840745200000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.1984968300000000,  0.9277041200000000,  0.7159254800000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.7840745200000000,  0.8015031700000000,  0.4277041200000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.8015031700000000,  0.4277041200000000,  0.7840745200000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.2840745200000000,  0.6984968300000000,  0.5722958800000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.2159254800000000,  0.3015031700000000,  0.0722958800000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.3015031700000000,  0.0722958800000000,  0.2159254800000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.4659254800000000,  0.1777041200000000,  0.0515031700000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.0340745200000000,  0.8222958800000000,  0.5515031700000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.9484968300000000,  0.9659254800000000,  0.3222958800000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.0515031700000000,  0.4659254800000000,  0.1777041200000000 ]
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- symbol: P  # 66
  coordinates: [  0.8222958800000000,  0.5515031700000000,  0.0340745200000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.3222958800000000,  0.9484968300000000,  0.9659254800000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.0722958800000000,  0.2159254800000000,  0.3015031700000000 ]
  mass: 30.973762
- symbol: K  # 69
  coordinates: [  0.0003842700000000,  0.0003842700000000,  0.0003842700000000 ]
  mass: 39.098300
- symbol: K  # 70
  coordinates: [  0.2503842700000000,  0.2496157300000000,  0.7503842700000000 ]
  mass: 39.098300
- symbol: K  # 71
  coordinates: [  0.2496157300000000,  0.7503842700000000,  0.2503842700000000 ]
  mass: 39.098300
- symbol: K  # 72
  coordinates: [  0.7503842700000000,  0.2503842700000000,  0.2496157300000000 ]
  mass: 39.098300
- symbol: K  # 73
  coordinates: [  0.5003842700000000,  0.4996157300000000,  0.9996157300000000 ]
  mass: 39.098300
- symbol: K  # 74
  coordinates: [  0.4996157300000000,  0.9996157300000000,  0.5003842700000000 ]
  mass: 39.098300
- symbol: K  # 75
  coordinates: [  0.9996157300000000,  0.5003842700000000,  0.4996157300000000 ]
  mass: 39.098300
- symbol: K  # 76
  coordinates: [  0.7496157300000000,  0.7496157300000000,  0.7496157300000000 ]
  mass: 39.098300
- symbol: K  # 77
  coordinates: [  0.8750000000000000,  0.1250000000000000,  0.6250000000000000 ]
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- symbol: K  # 78
  coordinates: [  0.1250000000000000,  0.6250000000000000,  0.8750000000000000 ]
  mass: 39.098300
- symbol: K  # 79
  coordinates: [  0.6250000000000000,  0.8750000000000000,  0.1250000000000000 ]
  mass: 39.098300
- symbol: K  # 80
  coordinates: [  0.3750000000000000,  0.3750000000000000,  0.3750000000000000 ]
  mass: 39.098300
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