Materials id 555144 / BaAlF5 / P2_1/c (14)

Phonon band structure

../../_images/mp-555144-band.png

Phonon DOS

../../_images/mp-555144-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555144-tprops.png

POSCAR.yaml

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

lattice:
- [     5.1703602499999999,     0.0000000000000000,     0.0280373500000000 ] # a
- [     0.0000000000000000,    19.5806230899999996,     0.0000000000000000 ] # b
- [    -4.7849588100000000,     0.0000000000000000,     7.4958175999999996 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.4396417900000000,  0.5412637500000000,  0.2367779900000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.2082200700000000,  0.7302783700000000,  0.4746311000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.5603582100000000,  0.4587362500000000,  0.7632220100000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.7917799300000000,  0.2302783700000000,  0.0253689000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.5603582100000000,  0.0412637500000000,  0.2632220100000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.7917799300000000,  0.2697216300000000,  0.5253689000000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.2082200700000000,  0.7697216300000000,  0.9746311000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.4396417900000000,  0.9587362500000000,  0.7367779900000000 ]
  mass: 137.327000
- symbol: Al # 9
  coordinates: [  0.7096617800000000,  0.8691979600000000,  0.4666046900000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.0851790900000000,  0.3929940700000000,  0.3545203100000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.9148209100000000,  0.6070059300000000,  0.6454796900000001 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.2903382200000000,  0.1308020400000000,  0.5333953100000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.0851790900000000,  0.1070059300000000,  0.8545203099999999 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.9148209100000000,  0.8929940700000000,  0.1454796900000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.7096617800000000,  0.6308020400000000,  0.9666046900000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.2903382200000000,  0.3691979600000000,  0.0333953100000000 ]
  mass: 26.981539
- symbol: F  # 17
  coordinates: [  0.5291425500000000,  0.8455994999999999,  0.5810378400000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.0753437200000000,  0.8390509800000000,  0.6427354300000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.3777966100000000,  0.2894308800000000,  0.1508290900000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.0753437200000000,  0.6609490200000000,  0.1427354300000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.7866480200000000,  0.5453946000000000,  0.0589261500000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.9272155500000000,  0.6154018800000000,  0.4488231000000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.8514618100000000,  0.9826465500000000,  0.1096905600000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.1033740500000000,  0.0986653300000000,  0.6521539200000001 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.1485381900000000,  0.0173534500000000,  0.8903094400000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.4708574500000000,  0.1544005000000000,  0.4189621600000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.6222033900000000,  0.7105691200000001,  0.8491709100000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.5097637100000000,  0.6195887400000000,  0.5117901000000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.8966259500000000,  0.5986653300000000,  0.8478460799999999 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.3376687800000000,  0.5931632900000000,  0.7814014300000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.5291425500000000,  0.6544005000000001,  0.0810378400000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.9774782500000000,  0.6972201200000000,  0.6828941300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.3777966100000000,  0.2105691200000000,  0.6508290900000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.8514618100000000,  0.5173534500000000,  0.6096905600000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.4902362900000000,  0.1195887400000000,  0.9882099000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.9246562800000000,  0.3390509800000000,  0.8572645700000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.6623312200000000,  0.0931632900000000,  0.7185985700000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.3376687800000000,  0.9068367100000000,  0.2814014300000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.9774782500000000,  0.8027798800000000,  0.1828941300000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.0225217500000000,  0.1972201200000000,  0.8171058700000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.2133519800000000,  0.0453946000000000,  0.4410738500000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.4902362900000000,  0.3804112600000000,  0.4882099000000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.7866480200000000,  0.9546054000000000,  0.5589261500000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.1485381900000000,  0.4826465500000000,  0.3903094400000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.5097637100000000,  0.8804112600000000,  0.0117901000000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.1033740500000000,  0.4013346700000000,  0.1521539200000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.0727844500000000,  0.3845981200000000,  0.5511769000000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.9246562800000000,  0.1609490200000000,  0.3572645700000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.6222033900000000,  0.7894308799999999,  0.3491709100000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.9272155500000000,  0.8845981200000000,  0.9488231000000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.2133519800000000,  0.4546054000000000,  0.9410738500000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.0727844500000000,  0.1154018800000000,  0.0511769000000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.6623312200000000,  0.4068367100000000,  0.2185985700000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.0225217500000000,  0.3027798800000000,  0.3171058700000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.8966259500000000,  0.9013346700000000,  0.3478460800000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.4708574500000000,  0.3455995000000000,  0.9189621600000000 ]
  mass: 18.998403
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