Materials id 17307 / K2Hg3(GeSe4)2 / Aea2 (41)

Phonon band structure

../../_images/mp-17307-band.png

Phonon DOS

../../_images/mp-17307-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17307-tprops.png

POSCAR.yaml

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

lattice:
- [    19.9704442499999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.0587416399999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.6518373900000007 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.8816484300000000,  0.7945526300000000,  0.6796620000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.1183515700000000,  0.2054473700000000,  0.6796620000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.6183515700000000,  0.2945526300000000,  0.6796620000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.3816484300000000,  0.7054473700000000,  0.6796620000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.8816484300000000,  0.2945526300000000,  0.1796620000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.1183515700000000,  0.7054473700000000,  0.1796620000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.6183515700000000,  0.7945526300000000,  0.1796620000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.3816484300000000,  0.2054473700000000,  0.1796620000000000 ]
  mass: 39.098300
- symbol: Ge # 9
  coordinates: [  0.6330490400000000,  0.7880704900000000,  0.6857236700000000 ]
  mass: 72.640000
- symbol: Ge # 10
  coordinates: [  0.3669509600000000,  0.2119295100000000,  0.6857236700000000 ]
  mass: 72.640000
- symbol: Ge # 11
  coordinates: [  0.1330490400000000,  0.7119295100000000,  0.6857236700000000 ]
  mass: 72.640000
- symbol: Ge # 12
  coordinates: [  0.8669509600000000,  0.2880704900000000,  0.6857236700000000 ]
  mass: 72.640000
- symbol: Ge # 13
  coordinates: [  0.6330490400000000,  0.2880704900000000,  0.1857236700000000 ]
  mass: 72.640000
- symbol: Ge # 14
  coordinates: [  0.3669509600000000,  0.7119295100000000,  0.1857236700000000 ]
  mass: 72.640000
- symbol: Ge # 15
  coordinates: [  0.1330490400000000,  0.2119295100000000,  0.1857236700000000 ]
  mass: 72.640000
- symbol: Ge # 16
  coordinates: [  0.8669509600000000,  0.7880704900000000,  0.1857236700000000 ]
  mass: 72.640000
- symbol: Se # 17
  coordinates: [  0.4656907200000000,  0.2376486600000000,  0.5309091300000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.5343092800000000,  0.7623513400000000,  0.5309091300000000 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.2295500100000000,  0.7055710200000000,  0.5349291700000000 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7704499900000000,  0.2944289800000000,  0.5349291700000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.2704499900000000,  0.2055710200000000,  0.5349291700000000 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.7295500100000000,  0.7944289800000000,  0.5349291700000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.3679740600000000,  0.9077233600000000,  0.3393162400000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.6320259400000000,  0.0922766400000000,  0.3393162400000000 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.1320259400000000,  0.9077233600000000,  0.8393162400000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.8679740600000000,  0.0922766400000000,  0.8393162400000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.1189033800000000,  0.0157454500000000,  0.3351572700000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.8810966200000000,  0.9842545500000000,  0.3351572700000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.3810966200000000,  0.0157454500000000,  0.8351572700000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.6189033800000000,  0.9842545500000000,  0.8351572700000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.0343092800000000,  0.7376486600000000,  0.5309091300000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.9656907200000000,  0.2623513400000000,  0.5309091300000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.4656907200000000,  0.7376486600000000,  0.0309091300000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.5343092800000000,  0.2623513400000000,  0.0309091300000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.2295500100000000,  0.2055710200000000,  0.0349291700000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.7704499900000000,  0.7944289800000000,  0.0349291700000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.2704499900000000,  0.7055710200000000,  0.0349291700000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.7295500100000000,  0.2944289800000000,  0.0349291700000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.3679740600000000,  0.4077233600000000,  0.8393162400000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.6320259400000000,  0.5922766400000000,  0.8393162400000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.1320259400000000,  0.4077233600000000,  0.3393162400000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.8679740600000000,  0.5922766400000000,  0.3393162400000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1189033800000000,  0.5157454500000000,  0.8351572700000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.8810966200000000,  0.4842545500000000,  0.8351572700000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.3810966200000000,  0.5157454500000000,  0.3351572700000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.6189033800000000,  0.4842545500000000,  0.3351572700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.0343092800000000,  0.2376486600000000,  0.0309091300000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.9656907200000000,  0.7623513400000000,  0.0309091300000000 ]
  mass: 78.960000
- symbol: Hg # 49
  coordinates: [  0.7419805900000001,  0.0471370400000000,  0.8800467000000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.2580194100000000,  0.9528629600000000,  0.8800467000000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.7580194099999999,  0.0471370400000000,  0.3800467000000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.2419805900000000,  0.9528629600000000,  0.3800467000000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5330416200000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0330416200000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.7419805900000001,  0.5471370400000000,  0.3800467000000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.2580194100000000,  0.4528629600000000,  0.3800467000000000 ]
  mass: 200.590000
- symbol: Hg # 57
  coordinates: [  0.7580194099999999,  0.5471370400000000,  0.8800467000000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.2419805900000000,  0.4528629600000000,  0.8800467000000000 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0330416200000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5330416200000000 ]
  mass: 200.590000
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
- 57
- 58
- 59
- 60

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.

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