Materials id 23950 / K(BH)3 / Fm-3m (225)

Phonon band structure

../../_images/mp-23950-band.png

Phonon DOS

../../_images/mp-23950-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23950-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7187952600000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.7187952600000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.7187952600000003 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7208622700000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.2208622700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.0000000000000000,  0.7791377300000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2791377300000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.7791377300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.0000000000000000,  0.2208622700000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2208622700000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.2208622700000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.0000000000000000,  0.2791377300000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7791377300000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.7791377300000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.0000000000000000,  0.7208622700000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2208622700000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.7208622700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.5000000000000000,  0.7791377300000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7791377300000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.2791377300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.5000000000000000,  0.2208622700000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7208622700000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.7208622700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.5000000000000000,  0.2791377300000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2791377300000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.2791377300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.5000000000000000,  0.7208622700000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: B  # 25
  coordinates: [  0.3600685300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8600685300000001 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.0000000000000000,  0.6399314699999999,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1399314700000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.6399314699999999,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.0000000000000000,  0.3600685300000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.3600685300000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3600685300000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.0000000000000000,  0.1399314700000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6399314699999999 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.6399314699999999,  0.5000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.0000000000000000,  0.8600685300000001,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.8600685300000001,  0.0000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3600685300000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.5000000000000000,  0.6399314699999999,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6399314699999999 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1399314700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.5000000000000000,  0.3600685300000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.8600685300000001,  0.5000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8600685300000001 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.5000000000000000,  0.1399314700000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1399314700000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.1399314700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.5000000000000000,  0.8600685300000001,  0.5000000000000000 ]
  mass: 10.811000
- symbol: K  # 49
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 39.098300
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