Materials id 6446 / Ba3La2(BO3)4 / Pnma (62)

Phonon band structure

../../_images/mp-6446-band.png

Phonon DOS

../../_images/mp-6446-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6446-tprops.png

POSCAR.yaml

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

lattice:
- [     7.7479430799999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    16.7143118299999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9845821800000003 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.8196590800000000,  0.5356540000000000,  0.9533386000000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.4808969600000000,  0.7500000000000000,  0.8904635000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.9808969600000000,  0.7500000000000000,  0.6095365000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.0191030400000000,  0.2500000000000000,  0.3904635000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.5191030400000000,  0.2500000000000000,  0.1095365000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2288892400000000,  0.7500000000000000,  0.1372488200000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.7288892400000000,  0.7500000000000000,  0.3627511800000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.2711107600000000,  0.2500000000000000,  0.6372488200000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.7711107600000000,  0.2500000000000000,  0.8627511800000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.8196590800000000,  0.9643460000000000,  0.9533386000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.3196590800000000,  0.5356540000000000,  0.5466614000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.6803409200000000,  0.0356540000000000,  0.4533386000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.1803409200000000,  0.4643460000000000,  0.0466614000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.1803409200000000,  0.0356540000000000,  0.0466614000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.6803409200000000,  0.4643460000000000,  0.4533386000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3196590800000000,  0.9643460000000000,  0.5466614000000000 ]
  mass: 10.811000
- symbol: O  # 17
  coordinates: [  0.6079763900000000,  0.4663114000000000,  0.3122430000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1728140100000000,  0.0100728300000000,  0.5190667500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8271859900000000,  0.5100728300000000,  0.4809332500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3271859900000000,  0.9899271700000000,  0.0190667500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4038443000000000,  0.7500000000000000,  0.7517267700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6218061600000000,  0.0849077200000000,  0.5659785400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1218061600000000,  0.4150922800000000,  0.9340214600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8781938400000000,  0.9150922800000000,  0.0659785400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3781938400000000,  0.5849077200000000,  0.4340214600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3781938400000000,  0.9150922800000000,  0.4340214600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8781938400000000,  0.5849077200000000,  0.0659785400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1218061600000000,  0.0849077200000000,  0.9340214600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6218061600000000,  0.4150922800000000,  0.5659785400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8428034000000000,  0.2500000000000000,  0.0003160100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3428034000000000,  0.2500000000000000,  0.4996839900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6571966000000000,  0.7500000000000000,  0.5003160100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1571966000000000,  0.7500000000000000,  0.9996839900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5961557000000000,  0.2500000000000000,  0.2482732300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0961557000000000,  0.2500000000000000,  0.2517267700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9038443000000000,  0.7500000000000000,  0.7482732300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9707409800000000,  0.1772157000000000,  0.4557524200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4707409800000000,  0.3227843000000000,  0.0442475800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5292590200000000,  0.8227843000000000,  0.9557524200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0292590200000000,  0.6772157000000000,  0.5442475800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0292590200000000,  0.8227843000000000,  0.5442475800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5292590200000000,  0.6772157000000000,  0.9557524200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4707409800000000,  0.1772157000000000,  0.0442475800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9707409800000000,  0.3227843000000000,  0.4557524200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8920236100000000,  0.5336886000000000,  0.8122430000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3920236100000000,  0.9663114000000000,  0.6877570000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6728140100000000,  0.4899271700000000,  0.9809332500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1079763900000000,  0.0336886000000000,  0.1877570000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1079763900000000,  0.4663114000000000,  0.1877570000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6079763900000000,  0.0336886000000000,  0.3122430000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3920236100000000,  0.5336886000000000,  0.6877570000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8920236100000000,  0.9663114000000000,  0.8122430000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7416493900000000,  0.1770283700000000,  0.7904846400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2416493900000000,  0.3229716300000000,  0.7095153600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7583506100000000,  0.8229716300000000,  0.2904846400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2583506100000000,  0.6770283700000000,  0.2095153600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2583506100000000,  0.8229716300000000,  0.2095153600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7583506100000000,  0.6770283700000000,  0.2904846400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2416493900000000,  0.1770283700000000,  0.7095153600000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.7416493900000000,  0.3229716300000000,  0.7904846400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6728140100000000,  0.0100728300000000,  0.9809332500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1728140100000000,  0.4899271700000000,  0.5190667500000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8271859900000000,  0.9899271700000000,  0.4809332500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.3271859900000000,  0.5100728300000000,  0.0190667500000000 ]
  mass: 15.999400
- symbol: Ba # 65
  coordinates: [  0.3283774700000000,  0.7500000000000000,  0.4659941900000000 ]
  mass: 137.327000
- symbol: Ba # 66
  coordinates: [  0.8283774699999999,  0.7500000000000000,  0.0340058100000000 ]
  mass: 137.327000
- symbol: Ba # 67
  coordinates: [  0.1716225300000000,  0.2500000000000000,  0.9659941900000000 ]
  mass: 137.327000
- symbol: Ba # 68
  coordinates: [  0.6716225300000001,  0.2500000000000000,  0.5340058100000000 ]
  mass: 137.327000
- symbol: Ba # 69
  coordinates: [  0.6758030400000000,  0.8754666800000001,  0.6594236600000000 ]
  mass: 137.327000
- symbol: Ba # 70
  coordinates: [  0.1758030400000000,  0.6245333199999999,  0.8405763400000000 ]
  mass: 137.327000
- symbol: Ba # 71
  coordinates: [  0.8241969600000000,  0.1245333200000000,  0.1594236600000000 ]
  mass: 137.327000
- symbol: Ba # 72
  coordinates: [  0.3241969600000000,  0.3754666800000000,  0.3405763400000000 ]
  mass: 137.327000
- symbol: Ba # 73
  coordinates: [  0.3241969600000000,  0.1245333200000000,  0.3405763400000000 ]
  mass: 137.327000
- symbol: Ba # 74
  coordinates: [  0.8241969600000000,  0.3754666800000000,  0.1594236600000000 ]
  mass: 137.327000
- symbol: Ba # 75
  coordinates: [  0.6758030400000000,  0.6245333199999999,  0.6594236600000000 ]
  mass: 137.327000
- symbol: Ba # 76
  coordinates: [  0.1758030400000000,  0.8754666800000001,  0.8405763400000000 ]
  mass: 137.327000
- symbol: La # 77
  coordinates: [  0.9682622300000000,  0.4150963600000000,  0.6706036100000000 ]
  mass: 138.905470
- symbol: La # 78
  coordinates: [  0.4682622300000000,  0.0849036400000000,  0.8293963900000000 ]
  mass: 138.905470
- symbol: La # 79
  coordinates: [  0.5317377700000000,  0.5849036399999999,  0.1706036100000000 ]
  mass: 138.905470
- symbol: La # 80
  coordinates: [  0.0317377700000000,  0.9150963600000001,  0.3293963900000000 ]
  mass: 138.905470
- symbol: La # 81
  coordinates: [  0.0317377700000000,  0.5849036399999999,  0.3293963900000000 ]
  mass: 138.905470
- symbol: La # 82
  coordinates: [  0.5317377700000000,  0.9150963600000001,  0.1706036100000000 ]
  mass: 138.905470
- symbol: La # 83
  coordinates: [  0.4682622300000000,  0.4150963600000000,  0.8293963900000000 ]
  mass: 138.905470
- symbol: La # 84
  coordinates: [  0.9682622300000000,  0.0849036400000000,  0.6706036100000000 ]
  mass: 138.905470
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

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