Materials id 5914 / Li3BN2 / bdt

Phonon band structure

../../_images/mp-5914-band.png

Phonon DOS

../../_images/mp-5914-dos.png

Thermal properties at constant volume

../../_images/mp-5914-tprops.png

POSCAR.yaml

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

lattice:
- [     6.5625296400000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.5625296400000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.1721729599999993 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8743413600000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6243413600000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3756586400000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6256586400000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.7249262000000000,  0.7249262000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.7249262000000000,  0.7750738000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.2750738000000000,  0.2249262000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.2750738000000000,  0.2750738000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.2750738000000000,  0.7750738000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.2750738000000000,  0.7249262000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.7249262000000000,  0.2750738000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.7249262000000000,  0.2249262000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3743413600000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1243413600000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8756586400000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1256586400000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.2249262000000000,  0.2249262000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.2249262000000000,  0.2750738000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.7750738000000000,  0.7249262000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.7750738000000000,  0.7750738000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.7750738000000000,  0.2750738000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.7750738000000000,  0.2249262000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.2249262000000000,  0.7750738000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.2249262000000000,  0.7249262000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: B  # 25
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6459589500000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3959589500000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6040410500000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8540410500000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1459589500000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8959589500000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1040410500000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3540410500000000 ]
  mass: 10.811000
- symbol: N  # 33
  coordinates: [  0.2951020700000000,  0.5000000000000000,  0.6511415699999999 ]
  mass: 14.006700
- symbol: N  # 34
  coordinates: [  0.0000000000000000,  0.7048979300000000,  0.4011415700000000 ]
  mass: 14.006700
- symbol: N  # 35
  coordinates: [  0.0000000000000000,  0.2951020700000000,  0.4011415700000000 ]
  mass: 14.006700
- symbol: N  # 36
  coordinates: [  0.7048979300000000,  0.0000000000000000,  0.5988584300000001 ]
  mass: 14.006700
- symbol: N  # 37
  coordinates: [  0.2951020700000000,  0.0000000000000000,  0.5988584300000001 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.0000000000000000,  0.7951020700000000,  0.8488584300000001 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.0000000000000000,  0.2048979300000000,  0.8488584300000001 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.7048979300000000,  0.5000000000000000,  0.6511415699999999 ]
  mass: 14.006700
- symbol: N  # 41
  coordinates: [  0.7951020700000000,  0.0000000000000000,  0.1511415700000000 ]
  mass: 14.006700
- symbol: N  # 42
  coordinates: [  0.5000000000000000,  0.2048979300000000,  0.9011415699999999 ]
  mass: 14.006700
- symbol: N  # 43
  coordinates: [  0.5000000000000000,  0.7951020700000000,  0.9011415699999999 ]
  mass: 14.006700
- symbol: N  # 44
  coordinates: [  0.2048979300000000,  0.5000000000000000,  0.0988584300000000 ]
  mass: 14.006700
- symbol: N  # 45
  coordinates: [  0.7951020700000000,  0.5000000000000000,  0.0988584300000000 ]
  mass: 14.006700
- symbol: N  # 46
  coordinates: [  0.5000000000000000,  0.2951020700000000,  0.3488584300000000 ]
  mass: 14.006700
- symbol: N  # 47
  coordinates: [  0.5000000000000000,  0.7048979300000000,  0.3488584300000000 ]
  mass: 14.006700
- symbol: N  # 48
  coordinates: [  0.2048979300000000,  0.0000000000000000,  0.1511415700000000 ]
  mass: 14.006700
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

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