Materials id 558323 / SrBi2B2O7 / P6_3/m (176)

Phonon band structure

../../_images/mp-558323-band.png

Phonon DOS

../../_images/mp-558323-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558323-tprops.png

POSCAR.yaml

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

lattice:
- [     9.0806405600000009,    -0.0000000400000000,     0.0000000000000000 ] # a
- [    -4.5403202399999998,     7.8640654300000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.8035486600000006 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.9518081500000000,  0.3246017200000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.6272064200000000,  0.9518081500000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.3727935800000000,  0.0481918500000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.6753982800000000,  0.6272064200000000,  0.7500000000000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.0481918500000000,  0.6753982800000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.3246017200000000,  0.3727935800000000,  0.2500000000000000 ]
  mass: 87.620000
- symbol: Bi # 7
  coordinates: [  0.3142480600000000,  0.3444897800000000,  0.9136608800000000 ]
  mass: 208.980400
- symbol: Bi # 8
  coordinates: [  0.9697583000000000,  0.3142480600000000,  0.0863391200000000 ]
  mass: 208.980400
- symbol: Bi # 9
  coordinates: [  0.3142480600000000,  0.3444897800000000,  0.5863391200000000 ]
  mass: 208.980400
- symbol: Bi # 10
  coordinates: [  0.6555102200000000,  0.9697583000000000,  0.5863391200000000 ]
  mass: 208.980400
- symbol: Bi # 11
  coordinates: [  0.0302417000000000,  0.6857519399999999,  0.9136608800000000 ]
  mass: 208.980400
- symbol: Bi # 12
  coordinates: [  0.3444897800000000,  0.0302417000000000,  0.4136608800000000 ]
  mass: 208.980400
- symbol: Bi # 13
  coordinates: [  0.3444897800000000,  0.0302417000000000,  0.0863391200000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.6857519399999999,  0.6555102200000000,  0.4136608800000000 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.9697583000000000,  0.3142480600000000,  0.4136608800000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.6555102200000000,  0.9697583000000000,  0.9136608800000000 ]
  mass: 208.980400
- symbol: Bi # 17
  coordinates: [  0.6857519399999999,  0.6555102200000000,  0.0863391200000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.0302417000000000,  0.6857519399999999,  0.5863391200000000 ]
  mass: 208.980400
- symbol: B  # 19
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3661927300000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5768520300000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4231479700000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8866978300000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0768520300000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3866978300000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6133021700000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1338072700000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1133021700000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8661927300000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6338072700000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9231479700000000 ]
  mass: 10.811000
- symbol: O  # 31
  coordinates: [  0.8618273100000000,  0.0246785400000000,  0.3873039900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1628512400000000,  0.1381726900000000,  0.1126960100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1731990100000000,  0.6512378900000000,  0.4217866100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1628512400000000,  0.1381726900000000,  0.3873039900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4962895300000000,  0.6941149100000000,  0.6310083399999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1978253700000000,  0.5037104700000000,  0.8689916600000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1978253700000000,  0.5037104700000000,  0.6310083399999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0246785400000000,  0.1628512400000000,  0.6126960100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6941149100000000,  0.1978253700000000,  0.3689916600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3373446100000000,  0.9585658800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3787787400000000,  0.3373446100000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5219611199999999,  0.1731990100000000,  0.9217866100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3487621100000000,  0.5219611199999999,  0.4217866100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9753214600000000,  0.8371487600000000,  0.1126960100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.6212212600000000,  0.6626553900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4780388800000000,  0.8268009900000000,  0.0782133900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1381726900000000,  0.9753214600000000,  0.6126960100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4962895300000000,  0.6941149100000000,  0.8689916600000001 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1381726900000000,  0.9753214600000000,  0.8873039900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6941149100000000,  0.1978253700000000,  0.1310083400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4780388800000000,  0.8268009900000000,  0.4217866100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3058850900000000,  0.8021746300000000,  0.6310083399999999 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8268009900000000,  0.3487621100000000,  0.5782133900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8268009900000000,  0.3487621100000000,  0.9217866100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8021746300000000,  0.4962895300000000,  0.3689916600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0246785400000000,  0.1628512400000000,  0.8873039900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5219611199999999,  0.1731990100000000,  0.5782133900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0414341200000000,  0.3787787400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6626553900000000,  0.0414341200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8371487600000000,  0.8618273100000000,  0.6126960100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3058850900000000,  0.8021746300000000,  0.8689916600000001 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8021746300000000,  0.4962895300000000,  0.1310083400000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8371487600000000,  0.8618273100000000,  0.8873039900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9753214600000000,  0.8371487600000000,  0.3873039900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6512378900000000,  0.4780388800000000,  0.9217866100000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.8618273100000000,  0.0246785400000000,  0.1126960100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5037104700000000,  0.3058850900000000,  0.1310083400000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9585658800000000,  0.6212212600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.3487621100000000,  0.5219611199999999,  0.0782133900000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.6512378900000000,  0.4780388800000000,  0.5782133900000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.5037104700000000,  0.3058850900000000,  0.3689916600000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1731990100000000,  0.6512378900000000,  0.0782133900000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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