Materials id 28501 / K2(NbCl3)3 / C2/m (12)

Phonon band structure

../../_images/mp-28501-band.png

Phonon DOS

../../_images/mp-28501-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28501-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0727237800000005,     0.0000000000000000,     0.0168370000000000 ] # a
- [     0.0000000000000000,    16.6894865400000008,     0.0000000000000000 ] # b
- [    -4.0628399599999998,     0.0000000000000000,     8.6560061200000007 ] # c
points:
- symbol: Cl # 1
  coordinates: [  0.5149728600000000,  0.6028566800000000,  0.3168288200000000 ]
  mass: 35.453000
- symbol: Cl # 2
  coordinates: [  0.3041709300000000,  0.1965379000000000,  0.3247740100000000 ]
  mass: 35.453000
- symbol: Cl # 3
  coordinates: [  0.7255280400000000,  0.0000000000000000,  0.2847619200000000 ]
  mass: 35.453000
- symbol: Cl # 4
  coordinates: [  0.2744719600000000,  0.0000000000000000,  0.7152380800000000 ]
  mass: 35.453000
- symbol: Cl # 5
  coordinates: [  0.3041709300000000,  0.8034621000000000,  0.3247740100000000 ]
  mass: 35.453000
- symbol: Cl # 6
  coordinates: [  0.6958290700000000,  0.8034621000000000,  0.6752259900000001 ]
  mass: 35.453000
- symbol: Cl # 7
  coordinates: [  0.3184827800000000,  0.0000000000000000,  0.3343209300000000 ]
  mass: 35.453000
- symbol: Cl # 8
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- symbol: Cl # 9
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  mass: 35.453000
- symbol: Cl # 10
  coordinates: [  0.5000000000000000,  0.2936667200000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.5149728600000000,  0.3971433200000000,  0.3168288200000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.6984040000000000,  0.1039153600000000,  0.9828742600000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.6984040000000000,  0.8960846400000000,  0.9828742600000000 ]
  mass: 35.453000
- symbol: Cl # 14
  coordinates: [  0.3015960000000000,  0.8960846400000000,  0.0171257400000000 ]
  mass: 35.453000
- symbol: Cl # 15
  coordinates: [  0.3015960000000000,  0.1039153600000000,  0.0171257400000000 ]
  mass: 35.453000
- symbol: Cl # 16
  coordinates: [  0.4850271400000000,  0.6028566800000000,  0.6831711800000000 ]
  mass: 35.453000
- symbol: Cl # 17
  coordinates: [  0.4850271400000000,  0.3971433200000000,  0.6831711800000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.6958290700000000,  0.1965379000000000,  0.6752259900000001 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.0149728600000000,  0.1028566800000000,  0.3168288200000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.8041709300000000,  0.6965379000000000,  0.3247740100000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.2255280400000000,  0.5000000000000000,  0.2847619200000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.7744719600000000,  0.5000000000000000,  0.7152380800000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.8041709300000000,  0.3034621000000000,  0.3247740100000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.1958290700000000,  0.3034621000000000,  0.6752259900000001 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.8184827800000000,  0.5000000000000000,  0.3343209300000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.1815172200000000,  0.5000000000000000,  0.6656790700000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.0000000000000000,  0.2063332800000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.0000000000000000,  0.7936667200000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.0149728600000000,  0.8971433200000000,  0.3168288200000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1984040000000000,  0.6039153600000000,  0.9828742600000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1984040000000000,  0.3960846400000000,  0.9828742600000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.8015960000000000,  0.3960846400000000,  0.0171257400000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.8015960000000000,  0.6039153600000000,  0.0171257400000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.9850271400000000,  0.1028566800000000,  0.6831711800000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.9850271400000000,  0.8971433200000000,  0.6831711800000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.1958290700000000,  0.6965379000000000,  0.6752259900000001 ]
  mass: 35.453000
- symbol: K  # 37
  coordinates: [  0.3929737500000000,  0.1613322600000000,  0.6762661900000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.6070262500000000,  0.1613322600000000,  0.3237338100000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.6070262500000000,  0.8386677400000000,  0.3237338100000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.3929737500000000,  0.8386677400000000,  0.6762661900000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.8929737500000000,  0.6613322600000000,  0.6762661900000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.1070262500000000,  0.6613322600000000,  0.3237338100000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.1070262500000000,  0.3386677400000000,  0.3237338100000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.8929737500000000,  0.3386677400000000,  0.6762661900000000 ]
  mass: 39.098300
- symbol: Nb # 45
  coordinates: [  0.8657588800000000,  0.9127570699999999,  0.8575593400000000 ]
  mass: 92.906380
- symbol: Nb # 46
  coordinates: [  0.1342411200000000,  0.9127570699999999,  0.1424406600000000 ]
  mass: 92.906380
- symbol: Nb # 47
  coordinates: [  0.8657588800000000,  0.0872429300000000,  0.8575593400000000 ]
  mass: 92.906380
- symbol: Nb # 48
  coordinates: [  0.1342411200000000,  0.0872429300000000,  0.1424406600000000 ]
  mass: 92.906380
- symbol: Nb # 49
  coordinates: [  0.8776839700000000,  0.0000000000000000,  0.1278307600000000 ]
  mass: 92.906380
- symbol: Nb # 50
  coordinates: [  0.1223160300000000,  0.0000000000000000,  0.8721692400000000 ]
  mass: 92.906380
- symbol: Nb # 51
  coordinates: [  0.3657588800000000,  0.4127570700000000,  0.8575593400000000 ]
  mass: 92.906380
- symbol: Nb # 52
  coordinates: [  0.6342411200000000,  0.4127570700000000,  0.1424406600000000 ]
  mass: 92.906380
- symbol: Nb # 53
  coordinates: [  0.3657588800000000,  0.5872429300000001,  0.8575593400000000 ]
  mass: 92.906380
- symbol: Nb # 54
  coordinates: [  0.6342411200000000,  0.5872429300000001,  0.1424406600000000 ]
  mass: 92.906380
- symbol: Nb # 55
  coordinates: [  0.3776839700000000,  0.5000000000000000,  0.1278307600000000 ]
  mass: 92.906380
- symbol: Nb # 56
  coordinates: [  0.6223160300000000,  0.5000000000000000,  0.8721692400000000 ]
  mass: 92.906380
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