Materials id 4710 / Hg3(BO3)2 / bdt

Phonon band structure

../../_images/mp-4710-band.png

Phonon DOS

../../_images/mp-4710-dos.png

Thermal properties at constant volume

../../_images/mp-4710-tprops.png

POSCAR.yaml

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

lattice:
- [     8.9358789999999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.4679395099999999,     7.7386982099999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.2028219000000000 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7772956100000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5560377200000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2772956100000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0560377200000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1106289400000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8893710600000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6106289400000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3893710600000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4439622800000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2227043900000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9439622800000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7227043900000000 ]
  mass: 10.811000
- symbol: O  # 13
  coordinates: [  0.4070513300000000,  0.5627401500000000,  0.5558657600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1556888200000000,  0.5929486700000000,  0.5558657600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4372598500000000,  0.8443111800000000,  0.5558657600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5109778500000000,  0.7705931900000000,  0.2774675800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2294068100000000,  0.7403846600000000,  0.2774675800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2596153400000000,  0.4890221500000000,  0.2774675800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5109778500000000,  0.7403846600000000,  0.7774675800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2596153400000000,  0.7705931900000000,  0.7774675800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2294068100000000,  0.4890221500000000,  0.7774675800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4372598500000000,  0.5929486700000000,  0.0558657600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4070513300000000,  0.8443111800000000,  0.0558657600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1556888200000000,  0.5627401500000000,  0.0558657600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0737180000000000,  0.8960734800000000,  0.8891990900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8223554800000000,  0.9262820000000000,  0.8891990900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1039265200000000,  0.1776445200000000,  0.8891990900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1776445200000000,  0.1039265200000000,  0.6108009100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8960734800000000,  0.0737180000000000,  0.6108009100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9262820000000000,  0.8223554800000000,  0.6108009100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1776445200000000,  0.0737180000000000,  0.1108009100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9262820000000000,  0.1039265200000000,  0.1108009100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8960734800000000,  0.8223554800000000,  0.1108009100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1039265200000000,  0.9262820000000000,  0.3891990900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0737180000000000,  0.1776445200000000,  0.3891990900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8223554800000000,  0.8960734800000000,  0.3891990900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7403846600000000,  0.2294068100000000,  0.2225324200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4890221500000000,  0.2596153400000000,  0.2225324200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7705931900000000,  0.5109778500000000,  0.2225324200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8443111800000000,  0.4372598500000000,  0.9441342400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5627401500000000,  0.4070513300000000,  0.9441342400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5929486700000000,  0.1556888200000000,  0.9441342400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8443111800000000,  0.4070513300000000,  0.4441342400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5929486700000000,  0.4372598500000000,  0.4441342400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5627401500000000,  0.1556888200000000,  0.4441342400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7705931900000000,  0.2596153400000000,  0.7225324200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7403846600000000,  0.5109778500000000,  0.7225324200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4890221500000000,  0.2294068100000000,  0.7225324200000000 ]
  mass: 15.999400
- symbol: Hg # 49
  coordinates: [  0.0198892400000000,  0.6865559100000000,  0.0833333300000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.6666666700000000,  0.9801107600000000,  0.0833333300000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.3134440900000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.6467774200000000,  0.6467774200000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.0000000000000000,  0.3532225800000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.3532225800000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.6865559100000000,  0.0198892400000000,  0.4166666700000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.3333333300000000,  0.3134440900000000,  0.4166666700000000 ]
  mass: 200.590000
- symbol: Hg # 57
  coordinates: [  0.9801107600000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.3134440900000000,  0.9801107600000000,  0.5833333300000000 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.6666666700000000,  0.6865559100000000,  0.5833333300000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.0198892400000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 200.590000
- symbol: Hg # 61
  coordinates: [  0.3532225800000000,  0.3532225800000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 62
  coordinates: [  0.0000000000000000,  0.6467774200000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 63
  coordinates: [  0.6467774200000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 64
  coordinates: [  0.9801107600000000,  0.3134440900000000,  0.9166666700000000 ]
  mass: 200.590000
- symbol: Hg # 65
  coordinates: [  0.3333333300000000,  0.0198892400000000,  0.9166666700000000 ]
  mass: 200.590000
- symbol: Hg # 66
  coordinates: [  0.6865559100000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 200.590000
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

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