Materials id 29177 / BaTe2F10 / C2/c (15)

Phonon band structure

../../_images/mp-29177-band.png

Phonon DOS

../../_images/mp-29177-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29177-tprops.png

POSCAR.yaml

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

lattice:
- [    17.0946884499999996,     0.0000000000000000,    -0.0916815600000000 ] # a
- [     0.0000000000000000,     4.8478157299999998,     0.0000000000000000 ] # b
- [    -3.8849602399999998,     0.0000000000000000,     9.4780636800000000 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0000000000000000,  0.9578657500000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.0000000000000000,  0.0421342500000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.5000000000000000,  0.4578657500000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5000000000000000,  0.5421342500000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Te # 5
  coordinates: [  0.8386565300000000,  0.4438322100000000,  0.9309761200000000 ]
  mass: 127.600000
- symbol: Te # 6
  coordinates: [  0.6613434700000000,  0.9438322099999999,  0.5690238800000000 ]
  mass: 127.600000
- symbol: Te # 7
  coordinates: [  0.6613434700000000,  0.0561677900000000,  0.0690238800000000 ]
  mass: 127.600000
- symbol: Te # 8
  coordinates: [  0.8386565300000000,  0.5561677900000001,  0.4309761200000000 ]
  mass: 127.600000
- symbol: Te # 9
  coordinates: [  0.3386565300000000,  0.9438322099999999,  0.9309761200000000 ]
  mass: 127.600000
- symbol: Te # 10
  coordinates: [  0.1613434700000000,  0.4438322100000000,  0.5690238800000000 ]
  mass: 127.600000
- symbol: Te # 11
  coordinates: [  0.1613434700000000,  0.5561677900000001,  0.0690238800000000 ]
  mass: 127.600000
- symbol: Te # 12
  coordinates: [  0.3386565300000000,  0.0561677900000000,  0.4309761200000000 ]
  mass: 127.600000
- symbol: F  # 13
  coordinates: [  0.9257259200000000,  0.5643321800000000,  0.1239112400000000 ]
  mass: 18.998403
- symbol: F  # 14
  coordinates: [  0.5742740800000000,  0.0643321800000000,  0.3760887600000000 ]
  mass: 18.998403
- symbol: F  # 15
  coordinates: [  0.5742740800000000,  0.9356678200000000,  0.8760887600000000 ]
  mass: 18.998403
- symbol: F  # 16
  coordinates: [  0.9257259200000000,  0.4356678200000000,  0.6239112400000000 ]
  mass: 18.998403
- symbol: F  # 17
  coordinates: [  0.8296477500000000,  0.0988660800000000,  0.0366934800000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.6703522500000000,  0.5988660800000000,  0.4633065200000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.6703522500000000,  0.4011339200000000,  0.9633065200000001 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.8296477500000000,  0.9011339200000000,  0.5366934799999999 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.9388410300000000,  0.2366613900000000,  0.9474494100000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.5611589700000000,  0.7366613900000000,  0.5525505900000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.5611589700000000,  0.2633386100000000,  0.0525505900000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.9388410300000000,  0.7633386100000000,  0.4474494100000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.8915057700000000,  0.7057618500000000,  0.8419682200000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.6084942300000000,  0.2057618500000000,  0.6580317800000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.6084942300000000,  0.7942381500000000,  0.1580317800000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.8915057700000000,  0.2942381500000000,  0.3419682200000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.7954490600000000,  0.2403438700000000,  0.7514714600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.7045509400000000,  0.7403438700000000,  0.7485285400000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.7045509400000000,  0.2596561300000000,  0.2485285400000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.7954490600000000,  0.7596561300000000,  0.2514714600000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.4257259200000000,  0.0643321800000000,  0.1239112400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0742740800000000,  0.5643321800000000,  0.3760887600000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.0742740800000000,  0.4356678200000000,  0.8760887600000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.4257259200000000,  0.9356678200000000,  0.6239112400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.3296477500000000,  0.5988660800000000,  0.0366934800000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.1703522500000000,  0.0988660800000000,  0.4633065200000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.1703522500000000,  0.9011339200000000,  0.9633065200000001 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.3296477500000000,  0.4011339200000000,  0.5366934799999999 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.4388410300000000,  0.7366613900000000,  0.9474494100000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.0611589700000000,  0.2366613900000000,  0.5525505900000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.0611589700000000,  0.7633386100000000,  0.0525505900000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.4388410300000000,  0.2633386100000000,  0.4474494100000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.3915057700000000,  0.2057618500000000,  0.8419682200000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.1084942300000000,  0.7057618500000000,  0.6580317800000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.1084942300000000,  0.2942381500000000,  0.1580317800000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.3915057700000000,  0.7942381500000000,  0.3419682200000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.2954490600000000,  0.7403438700000000,  0.7514714600000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.2045509400000000,  0.2403438700000000,  0.7485285400000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.2045509400000000,  0.7596561300000000,  0.2485285400000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.2954490600000000,  0.2596561300000000,  0.2514714600000000 ]
  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

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