Materials id 559282 / CdB2XeF10 / P2_1/c (14)

Phonon band structure

../../_images/mp-559282-band.png

Phonon DOS

../../_images/mp-559282-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559282-tprops.png

POSCAR.yaml

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

lattice:
- [    10.8468621200000008,     0.0000000000000000,     0.0447468800000000 ] # a
- [     0.0000000000000000,     9.0780362399999994,     0.0000000000000000 ] # b
- [    -3.1426731399999999,     0.0000000000000000,     8.2248331100000005 ] # c
points:
- symbol: Cd # 1
  coordinates: [  0.6345172200000000,  0.4640163100000000,  0.3442971700000000 ]
  mass: 112.411000
- symbol: Cd # 2
  coordinates: [  0.6345172200000000,  0.0359836900000000,  0.8442971700000000 ]
  mass: 112.411000
- symbol: Cd # 3
  coordinates: [  0.3654827800000000,  0.9640163100000000,  0.1557028300000000 ]
  mass: 112.411000
- symbol: Cd # 4
  coordinates: [  0.3654827800000000,  0.5359836900000000,  0.6557028300000000 ]
  mass: 112.411000
- symbol: B  # 5
  coordinates: [  0.7051438500000000,  0.3988344200000000,  0.7767343600000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.2948561500000000,  0.8988344200000000,  0.7232656400000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.2948561500000000,  0.6011655800000000,  0.2232656400000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.4235546500000000,  0.2799710500000000,  0.9729188300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.7051438500000000,  0.1011655800000000,  0.2767343600000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.4235546500000000,  0.2200289500000000,  0.4729188300000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.5764453500000000,  0.7799710500000000,  0.5270811700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.5764453500000000,  0.7200289500000000,  0.0270811700000000 ]
  mass: 10.811000
- symbol: Xe # 13
  coordinates: [  0.9442239900000000,  0.7029457500000000,  0.3473480300000000 ]
  mass: 131.293000
- symbol: Xe # 14
  coordinates: [  0.0557760100000000,  0.2970542500000000,  0.6526519700000000 ]
  mass: 131.293000
- symbol: Xe # 15
  coordinates: [  0.9442239900000000,  0.7970542500000000,  0.8473480300000000 ]
  mass: 131.293000
- symbol: Xe # 16
  coordinates: [  0.0557760100000000,  0.2029457500000000,  0.1526519700000000 ]
  mass: 131.293000
- symbol: F  # 17
  coordinates: [  0.7847201600000000,  0.5030163300000000,  0.8770575900000001 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.8515377100000000,  0.5269484000000000,  0.4230354900000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.7169979399999999,  0.0958798900000000,  0.1203697200000000 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.1484622900000000,  0.4730516000000000,  0.5769645100000000 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.4733077500000000,  0.3245222400000000,  0.3903172300000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.7432158000000000,  0.2546159900000000,  0.8426866800000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.3431753200000000,  0.2954667200000000,  0.5433753000000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.5706414300000000,  0.0815975600000000,  0.2591618400000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.1484622900000000,  0.0269484000000000,  0.0769645100000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.9680358900000000,  0.3698634600000000,  0.2282430600000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.2152798400000000,  0.4969836700000000,  0.1229424100000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.3431753200000000,  0.2045332800000000,  0.0433753000000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.4293585700000000,  0.5815975600000000,  0.2408381600000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.0319641100000000,  0.8698634600000000,  0.2717569400000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.3443871200000000,  0.3829617500000000,  0.8600131400000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.2567842000000000,  0.7453840100000000,  0.1573133200000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.2830020600000000,  0.5958798900000000,  0.3796302800000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.2830020600000000,  0.9041201100000000,  0.8796302800000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.3443871200000000,  0.1170382500000000,  0.3600131400000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.8515377100000000,  0.9730516000000000,  0.9230354900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.5266922500000000,  0.8245222400000000,  0.1096827700000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.5280193700000000,  0.1474389900000000,  0.5902005500000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.2567842000000000,  0.7546159900000000,  0.6573133200000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.4733077500000000,  0.1754777600000000,  0.8903172300000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.6556128800000000,  0.8829617500000000,  0.6399868600000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.7169979399999999,  0.4041201100000000,  0.6203697200000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.6568246800000000,  0.7954667200000000,  0.9566247000000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.4293585700000000,  0.9184024400000000,  0.7408381600000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.6556128800000000,  0.6170382500000000,  0.1399868600000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.5280193700000000,  0.3525610100000000,  0.0902005500000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.7432158000000000,  0.2453840100000000,  0.3426866800000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.0319641100000000,  0.6301365400000000,  0.7717569399999999 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.6568246800000000,  0.7045332800000000,  0.4566247000000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.4719806300000000,  0.8525610100000000,  0.4097994500000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.9680358900000000,  0.1301365400000000,  0.7282430600000001 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.7847201600000000,  0.9969836700000000,  0.3770575900000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.2152798400000000,  0.0030163300000000,  0.6229424099999999 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.5706414300000000,  0.4184024400000000,  0.7591618400000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.5266922500000000,  0.6754777600000000,  0.6096827700000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.4719806300000000,  0.6474389900000000,  0.9097994500000000 ]
  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