Materials id 22574 / HgP14Pb / Pnma (62)

Phonon band structure

../../_images/mp-22574-band.png

Phonon DOS

../../_images/mp-22574-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-22574-tprops.png

POSCAR.yaml

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

lattice:
- [    12.6948748100000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.8636921100000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4621540100000008 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.8283901400000000,  0.9237534500000000,  0.6539212500000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.3644042600000000,  0.5443678300000000,  0.6439167400000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.6355957400000000,  0.0443678300000000,  0.3560832600000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.1355957400000000,  0.4556321700000000,  0.1439167400000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.4640559500000000,  0.7500000000000000,  0.3372650100000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.5359440500000000,  0.2500000000000000,  0.6627349900000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.0359440500000000,  0.2500000000000000,  0.8372650100000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.9640559500000000,  0.7500000000000000,  0.1627349900000000 ]
  mass: 30.973762
- symbol: P  # 9
  coordinates: [  0.4646117300000000,  0.0761171000000000,  0.3475456100000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.5353882700000000,  0.5761171000000000,  0.6524543900000001 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.0353882700000000,  0.9238829000000000,  0.8475456099999999 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.9646117300000000,  0.4238829000000000,  0.1524543900000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.5353882700000000,  0.9238829000000000,  0.6524543900000001 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.4646117300000000,  0.4238829000000000,  0.3475456100000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.9646117300000000,  0.0761171000000000,  0.1524543900000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.0353882700000000,  0.5761171000000000,  0.8475456099999999 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.4346090400000000,  0.2500000000000000,  0.2182938700000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.5653909600000000,  0.7500000000000000,  0.7817061300000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.0653909600000000,  0.7500000000000000,  0.7182938700000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.9346090400000000,  0.2500000000000000,  0.2817061300000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.4228753200000000,  0.5835177300000000,  0.2061107300000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.5771246799999999,  0.0835177300000000,  0.7938892700000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.0771246800000000,  0.4164822700000000,  0.7061107300000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.9228753200000001,  0.9164822700000000,  0.2938892700000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.5771246799999999,  0.4164822700000000,  0.7938892700000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.4228753200000000,  0.9164822700000000,  0.2061107300000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.9228753200000001,  0.5835177300000000,  0.2938892700000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.0771246800000000,  0.0835177300000000,  0.7061107300000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.0743958100000000,  0.2500000000000000,  0.4106145600000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.9256041900000000,  0.7500000000000000,  0.5893854400000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.4256041900000000,  0.7500000000000000,  0.9106145600000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.5743958100000000,  0.2500000000000000,  0.0893854400000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.0638653100000000,  0.5804830400000000,  0.4279782800000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.9361346900000000,  0.0804830400000000,  0.5720217200000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.4361346900000000,  0.4195169600000000,  0.9279782800000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.5638653100000000,  0.9195169600000000,  0.0720217200000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.9361346900000000,  0.4195169600000000,  0.5720217200000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.0638653100000000,  0.9195169600000000,  0.4279782800000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.5638653100000000,  0.5804830400000000,  0.0720217200000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.4361346900000000,  0.0804830400000000,  0.9279782800000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.1624737300000000,  0.7500000000000000,  0.3586666000000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.8375262700000000,  0.2500000000000000,  0.6413334000000001 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.3375262700000000,  0.2500000000000000,  0.8586665999999999 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.6624737300000000,  0.7500000000000000,  0.1413334000000000 ]
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- symbol: P  # 45
  coordinates: [  0.1716098600000000,  0.0762465500000000,  0.3460787500000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.8283901400000000,  0.5762465500000000,  0.6539212500000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.3283901400000000,  0.9237534500000000,  0.8460787500000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.6716098600000000,  0.4237534500000000,  0.1539212500000000 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.6355957400000000,  0.4556321700000000,  0.3560832600000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.1716098600000000,  0.4237534500000000,  0.3460787500000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.6716098600000000,  0.0762465500000000,  0.1539212500000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.3283901400000000,  0.5762465500000000,  0.8460787500000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.1355957400000000,  0.0443678300000000,  0.1439167400000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.8644042600000000,  0.5443678300000000,  0.8560832600000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.3644042600000000,  0.9556321700000000,  0.6439167400000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.8644042600000000,  0.9556321700000000,  0.8560832600000000 ]
  mass: 30.973762
- symbol: Hg # 57
  coordinates: [  0.1872105300000000,  0.2500000000000000,  0.0132716200000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.6872105300000000,  0.2500000000000000,  0.4867283800000000 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.3127894700000000,  0.7500000000000000,  0.5132716200000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.8127894700000000,  0.7500000000000000,  0.9867283800000000 ]
  mass: 200.590000
- symbol: Pb # 61
  coordinates: [  0.1761335000000000,  0.7500000000000000,  0.0925906700000000 ]
  mass: 207.200000
- symbol: Pb # 62
  coordinates: [  0.8238664999999999,  0.2500000000000000,  0.9074093300000000 ]
  mass: 207.200000
- symbol: Pb # 63
  coordinates: [  0.3238665000000000,  0.2500000000000000,  0.5925906700000000 ]
  mass: 207.200000
- symbol: Pb # 64
  coordinates: [  0.6761335000000001,  0.7500000000000000,  0.4074093300000000 ]
  mass: 207.200000
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

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