Materials id 558137 / AlBPbO4 / Pbcn (60)

Phonon band structure

../../_images/mp-558137-band.png

Phonon DOS

../../_images/mp-558137-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558137-tprops.png

POSCAR.yaml

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

lattice:
- [     7.0076916799999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.8902548800000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.4406730900000007 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.0000000000000000,  0.1644760400000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.0000000000000000,  0.8355239600000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.5000000000000000,  0.6644760400000000,  0.7500000000000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.5000000000000000,  0.3355239600000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: B  # 9
  coordinates: [  0.7781543900000000,  0.0948194500000000,  0.2527059100000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.7218456100000000,  0.5948194500000000,  0.2527059100000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.7218456100000000,  0.4051805500000000,  0.7527059100000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.7781543900000000,  0.9051805500000000,  0.7527059100000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.2218456100000000,  0.0948194500000000,  0.2472940900000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.2218456100000000,  0.9051805500000000,  0.7472940900000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.2781543900000000,  0.4051805500000000,  0.7472940900000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.2781543900000000,  0.5948194500000000,  0.2472940900000000 ]
  mass: 10.811000
- symbol: Pb # 17
  coordinates: [  0.5665200800000000,  0.1710777700000000,  0.5478813100000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.4334799200000000,  0.8289222300000000,  0.4521186900000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.4334799200000000,  0.1710777700000000,  0.9521186900000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.9334799200000000,  0.6710777700000000,  0.5478813100000000 ]
  mass: 207.200000
- symbol: Pb # 21
  coordinates: [  0.5665200800000000,  0.8289222300000000,  0.0478813100000000 ]
  mass: 207.200000
- symbol: Pb # 22
  coordinates: [  0.0665200800000000,  0.3289222300000000,  0.4521186900000000 ]
  mass: 207.200000
- symbol: Pb # 23
  coordinates: [  0.9334799200000000,  0.3289222300000000,  0.0478813100000000 ]
  mass: 207.200000
- symbol: Pb # 24
  coordinates: [  0.0665200800000000,  0.6710777700000000,  0.9521186900000000 ]
  mass: 207.200000
- symbol: O  # 25
  coordinates: [  0.3313156200000000,  0.3907033500000000,  0.8875448100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6723299000000000,  0.1965050400000000,  0.3158812800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8313156200000000,  0.1092966500000000,  0.1124551900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6686843800000000,  0.6092966500000000,  0.1124551900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8346148000000000,  0.0173117300000000,  0.8299507000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6686843800000000,  0.3907033500000000,  0.6124551900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3313156200000000,  0.6092966500000000,  0.3875448100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3983892500000000,  0.6565247100000000,  0.9291367400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8983892500000000,  0.8434752900000000,  0.0708632600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8313156200000000,  0.8907033500000000,  0.6124551900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8276701000000000,  0.6965050400000000,  0.3158812800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1016107500000000,  0.1565247100000000,  0.9291367400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6653852000000000,  0.5173117300000000,  0.8299507000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3276701000000000,  0.8034949600000000,  0.6841187200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1723299000000000,  0.6965050400000000,  0.1841187200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1723299000000000,  0.3034949600000000,  0.6841187200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3276701000000000,  0.1965050400000000,  0.1841187200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1016107500000000,  0.8434752900000000,  0.4291367400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6723299000000000,  0.8034949600000000,  0.8158812800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6653852000000000,  0.4826882700000000,  0.3299507000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6016107500000000,  0.3434752900000000,  0.0708632600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8346148000000000,  0.9826882700000000,  0.3299507000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3346148000000000,  0.5173117300000000,  0.6700493000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3346148000000000,  0.4826882700000000,  0.1700493000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1686843800000000,  0.1092966500000000,  0.3875448100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8276701000000000,  0.3034949600000000,  0.8158812800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1653852000000000,  0.9826882700000000,  0.1700493000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6016107500000000,  0.6565247100000000,  0.5708632600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8983892500000000,  0.1565247100000000,  0.5708632600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1653852000000000,  0.0173117300000000,  0.6700493000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1686843800000000,  0.8907033500000000,  0.8875448100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3983892500000000,  0.3434752900000000,  0.4291367400000000 ]
  mass: 15.999400
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

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