Materials id 14384 / Ba3Ho(BO3)3 / P6_3cm (185)

Phonon band structure

../../_images/mp-14384-band.png

Phonon DOS

../../_images/mp-14384-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14384-tprops.png

POSCAR.yaml

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

lattice:
- [     9.4061857799999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.7030928899999997,     8.1459958300000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.4896188300000013 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.6594871200000000,  0.0000000000000000,  0.5809675500000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.0000000000000000,  0.3405128800000000,  0.0809675500000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.6594871200000000,  0.6594871200000000,  0.0809675500000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.3405128800000000,  0.3405128800000000,  0.5809675500000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.0000000000000000,  0.6594871200000000,  0.5809675500000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.3405128800000000,  0.0000000000000000,  0.0809675500000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.6672306900000000,  0.0000000000000000,  0.7516053700000001 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.0000000000000000,  0.3327693100000000,  0.2516053700000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6672306900000000,  0.6672306900000000,  0.2516053700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.3327693100000000,  0.3327693100000000,  0.7516053700000001 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.0000000000000000,  0.6672306900000000,  0.7516053700000001 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.3327693100000000,  0.0000000000000000,  0.2516053700000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.6739797300000000,  0.0000000000000000,  0.9253192200000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.0000000000000000,  0.3260202700000000,  0.4253192200000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.6739797300000000,  0.6739797300000000,  0.4253192200000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3260202700000000,  0.3260202700000000,  0.9253192200000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.0000000000000000,  0.6739797300000000,  0.9253192200000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.3260202700000000,  0.0000000000000000,  0.4253192200000000 ]
  mass: 10.811000
- symbol: O  # 19
  coordinates: [  0.8060075400000000,  0.0000000000000000,  0.5702767200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0000000000000000,  0.1939924600000000,  0.0702767200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8060075400000000,  0.8060075400000000,  0.0702767200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1939924600000000,  0.1939924600000000,  0.5702767200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0000000000000000,  0.8060075400000000,  0.5702767200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1939924600000000,  0.0000000000000000,  0.0702767200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6605547000000001,  0.5128311200000000,  0.0860826900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8522764100000000,  0.3394453000000000,  0.0860826900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4871688800000000,  0.1477235900000000,  0.0860826900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5128311200000000,  0.8522764100000000,  0.5860826900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3394453000000000,  0.4871688800000000,  0.5860826900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1477235900000000,  0.6605547000000001,  0.5860826900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6605547000000001,  0.1477235900000000,  0.5860826900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1477235900000000,  0.4871688800000000,  0.0860826900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5128311200000000,  0.6605547000000001,  0.0860826900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4871688800000000,  0.3394453000000000,  0.5860826900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8522764100000000,  0.5128311200000000,  0.5860826900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3394453000000000,  0.8522764100000000,  0.0860826900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5192925300000000,  0.0000000000000000,  0.7518421199999999 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0000000000000000,  0.4807074700000000,  0.2518421200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5192925300000000,  0.5192925300000000,  0.2518421200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4807074700000000,  0.4807074700000000,  0.7518421199999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0000000000000000,  0.5192925300000000,  0.7518421199999999 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4807074700000000,  0.0000000000000000,  0.2518421200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8150950400000000,  0.6671427599999999,  0.2511078500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8520477200000000,  0.1849049600000000,  0.2511078500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3328572400000000,  0.1479522800000000,  0.2511078500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6671427599999999,  0.8520477200000000,  0.7511078500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1849049600000000,  0.3328572400000000,  0.7511078500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1479522800000000,  0.8150950400000000,  0.7511078500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8150950400000000,  0.1479522800000000,  0.7511078500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1479522800000000,  0.3328572400000000,  0.2511078500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6671427599999999,  0.8150950400000000,  0.2511078500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3328572400000000,  0.1849049600000000,  0.7511078500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8520477200000000,  0.6671427599999999,  0.7511078500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1849049600000000,  0.8520477200000000,  0.2511078500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6741306500000001,  0.5271488200000000,  0.4305756900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8530181700000000,  0.3258693500000000,  0.4305756900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4728511800000000,  0.1469818300000000,  0.4305756900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5271488200000000,  0.8530181700000000,  0.9305756900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3258693500000000,  0.4728511800000000,  0.9305756900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1469818300000000,  0.6741306500000001,  0.9305756900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6741306500000001,  0.1469818300000000,  0.9305756900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1469818300000000,  0.4728511800000000,  0.4305756900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5271488200000000,  0.6741306500000001,  0.4305756900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.4728511800000000,  0.3258693500000000,  0.9305756900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8530181700000000,  0.5271488200000000,  0.9305756900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3258693500000000,  0.8530181700000000,  0.4305756900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.8201290500000000,  0.0000000000000000,  0.9156335700000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0000000000000000,  0.1798709500000000,  0.4156335700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.8201290500000000,  0.8201290500000000,  0.4156335700000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.1798709500000000,  0.1798709500000000,  0.9156335700000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0000000000000000,  0.8201290500000000,  0.9156335700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1798709500000000,  0.0000000000000000,  0.4156335700000000 ]
  mass: 15.999400
- symbol: Ba # 73
  coordinates: [  0.6800625600000000,  0.0000000000000000,  0.1306347200000000 ]
  mass: 137.327000
- symbol: Ba # 74
  coordinates: [  0.0000000000000000,  0.3199374400000000,  0.6306347200000000 ]
  mass: 137.327000
- symbol: Ba # 75
  coordinates: [  0.6800625600000000,  0.6800625600000000,  0.6306347200000000 ]
  mass: 137.327000
- symbol: Ba # 76
  coordinates: [  0.3199374400000000,  0.3199374400000000,  0.1306347200000000 ]
  mass: 137.327000
- symbol: Ba # 77
  coordinates: [  0.0000000000000000,  0.6800625600000000,  0.1306347200000000 ]
  mass: 137.327000
- symbol: Ba # 78
  coordinates: [  0.3199374400000000,  0.0000000000000000,  0.6306347200000000 ]
  mass: 137.327000
- symbol: Ba # 79
  coordinates: [  0.6539965800000000,  0.0000000000000000,  0.3709846900000000 ]
  mass: 137.327000
- symbol: Ba # 80
  coordinates: [  0.0000000000000000,  0.3460034200000000,  0.8709846900000000 ]
  mass: 137.327000
- symbol: Ba # 81
  coordinates: [  0.6539965800000000,  0.6539965800000000,  0.8709846900000000 ]
  mass: 137.327000
- symbol: Ba # 82
  coordinates: [  0.3460034200000000,  0.3460034200000000,  0.3709846900000000 ]
  mass: 137.327000
- symbol: Ba # 83
  coordinates: [  0.0000000000000000,  0.6539965800000000,  0.3709846900000000 ]
  mass: 137.327000
- symbol: Ba # 84
  coordinates: [  0.3460034200000000,  0.0000000000000000,  0.8709846900000000 ]
  mass: 137.327000
- symbol: Ba # 85
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7246117500000000 ]
  mass: 137.327000
- symbol: Ba # 86
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2246117500000000 ]
  mass: 137.327000
- symbol: Ba # 87
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2246117500000000 ]
  mass: 137.327000
- symbol: Ba # 88
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7246117500000000 ]
  mass: 137.327000
- symbol: Ba # 89
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2821258200000000 ]
  mass: 137.327000
- symbol: Ba # 90
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7821258200000000 ]
  mass: 137.327000
- symbol: Ho # 91
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0034057300000000 ]
  mass: 164.930320
- symbol: Ho # 92
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5034057300000000 ]
  mass: 164.930320
- symbol: Ho # 93
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.5034057300000000 ]
  mass: 164.930320
- symbol: Ho # 94
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0034057300000000 ]
  mass: 164.930320
- symbol: Ho # 95
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4982499100000000 ]
  mass: 164.930320
- symbol: Ho # 96
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9982499100000000 ]
  mass: 164.930320
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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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