Materials id 18115 / K2Sn2Hg3S8 / Aea2 (41)

Phonon band structure

../../_images/mp-18115-band.png

Phonon DOS

../../_images/mp-18115-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18115-tprops.png

POSCAR.yaml

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

lattice:
- [    19.5689814700000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.8745367200000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.4600372099999994 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.6325048599999999,  0.0823049100000000,  0.3225901300000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.3674951400000000,  0.9176950900000000,  0.3225901300000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.8674951400000001,  0.0823049100000000,  0.8225901300000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.1325048600000000,  0.9176950900000000,  0.8225901300000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.8755487300000000,  0.9885889100000000,  0.3188969400000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.1244512700000000,  0.0114110900000000,  0.3188969400000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.6244512700000000,  0.9885889100000000,  0.8188969400000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.3755487300000000,  0.0114110900000000,  0.8188969400000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.9700277600000000,  0.2690721400000000,  0.5032958800000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.0299722400000000,  0.7309278600000000,  0.5032958800000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5299722400000000,  0.7690721400000000,  0.5032958800000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.4700277600000000,  0.2309278600000000,  0.5032958800000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.7673914600000000,  0.2872969100000000,  0.5044925200000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.2326085400000000,  0.7127030900000000,  0.5044925200000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.2673914600000000,  0.2127030900000000,  0.5044925200000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.7326085400000000,  0.7872969100000000,  0.5044925200000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.6325048599999999,  0.5823049100000000,  0.8225901300000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.3674951400000000,  0.4176950900000000,  0.8225901300000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.8674951400000001,  0.5823049100000000,  0.3225901300000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.1325048600000000,  0.4176950900000000,  0.3225901300000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.8755487300000000,  0.4885889100000000,  0.8188969400000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.1244512700000000,  0.5114110900000000,  0.8188969400000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.6244512700000000,  0.4885889100000000,  0.3188969400000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.3755487300000000,  0.5114110900000000,  0.3188969400000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.9700277600000000,  0.7690721400000000,  0.0032958800000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0299722400000000,  0.2309278600000000,  0.0032958800000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.5299722400000000,  0.2690721400000000,  0.0032958800000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.4700277600000000,  0.7309278600000000,  0.0032958800000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7673914600000000,  0.7872969100000000,  0.0044925200000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2326085400000000,  0.2127030900000000,  0.0044925200000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.2673914600000000,  0.7127030900000000,  0.0044925200000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7326085400000000,  0.2872969100000000,  0.0044925200000000 ]
  mass: 32.065000
- symbol: K  # 33
  coordinates: [  0.8814769900000000,  0.7915177200000000,  0.6572802200000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.1185230100000000,  0.2084822800000000,  0.6572802200000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.6185230100000000,  0.2915177200000000,  0.6572802200000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.3814769900000000,  0.7084822800000000,  0.6572802200000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.8814769900000000,  0.2915177200000000,  0.1572802200000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.1185230100000000,  0.7084822800000000,  0.1572802200000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.6185230100000000,  0.7915177200000000,  0.1572802200000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.3814769900000000,  0.2084822800000000,  0.1572802200000000 ]
  mass: 39.098300
- symbol: Sn # 41
  coordinates: [  0.8667382700000000,  0.2849073700000000,  0.6625970700000000 ]
  mass: 118.710000
- symbol: Sn # 42
  coordinates: [  0.1332617300000000,  0.7150926300000000,  0.6625970700000000 ]
  mass: 118.710000
- symbol: Sn # 43
  coordinates: [  0.6332617300000000,  0.7849073700000000,  0.6625970700000000 ]
  mass: 118.710000
- symbol: Sn # 44
  coordinates: [  0.3667382700000000,  0.2150926300000000,  0.6625970700000000 ]
  mass: 118.710000
- symbol: Sn # 45
  coordinates: [  0.8667382700000000,  0.7849073700000000,  0.1625970700000000 ]
  mass: 118.710000
- symbol: Sn # 46
  coordinates: [  0.1332617300000000,  0.2150926300000000,  0.1625970700000000 ]
  mass: 118.710000
- symbol: Sn # 47
  coordinates: [  0.6332617300000000,  0.2849073700000000,  0.1625970700000000 ]
  mass: 118.710000
- symbol: Sn # 48
  coordinates: [  0.3667382700000000,  0.7150926300000000,  0.1625970700000000 ]
  mass: 118.710000
- symbol: Hg # 49
  coordinates: [  0.7547333100000000,  0.0387972100000000,  0.3536810900000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.2452666900000000,  0.9612027900000000,  0.3536810900000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.7452666900000000,  0.0387972100000000,  0.8536810900000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.2547333100000000,  0.9612027900000000,  0.8536810900000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0076622600000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5076622600000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.7547333100000000,  0.5387972100000000,  0.8536810900000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.2452666900000000,  0.4612027900000000,  0.8536810900000000 ]
  mass: 200.590000
- symbol: Hg # 57
  coordinates: [  0.7452666900000000,  0.5387972100000000,  0.3536810900000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.2547333100000000,  0.4612027900000000,  0.3536810900000000 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5076622600000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0076622600000000 ]
  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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