Materials id 542199 / Ag4HgGe2S7 / Cc (9)

Phonon band structure

../../_images/mp-542199-band.png

Phonon DOS

../../_images/mp-542199-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542199-tprops.png

POSCAR.yaml

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

lattice:
- [    17.4645827199999992,     0.0000000000000000,     0.0839240600000000 ] # a
- [     0.0000000000000000,     6.7186916500000002,     0.0000000000000000 ] # b
- [    -0.5137496900000000,     0.0000000000000000,    10.3598133400000005 ] # c
points:
- symbol: Ag # 1
  coordinates: [  0.4972574100000000,  0.6707948400000000,  0.9989924500000000 ]
  mass: 107.868200
- symbol: Ag # 2
  coordinates: [  0.4972574100000000,  0.3292051600000000,  0.4989924500000000 ]
  mass: 107.868200
- symbol: Ag # 3
  coordinates: [  0.0612009900000000,  0.3159736800000000,  0.3860821200000000 ]
  mass: 107.868200
- symbol: Ag # 4
  coordinates: [  0.0612009900000000,  0.6840263200000000,  0.8860821200000000 ]
  mass: 107.868200
- symbol: Ag # 5
  coordinates: [  0.2114032500000000,  0.2820567500000000,  0.0926126700000000 ]
  mass: 107.868200
- symbol: Ag # 6
  coordinates: [  0.2114032500000000,  0.7179432500000000,  0.5926126700000000 ]
  mass: 107.868200
- symbol: Ag # 7
  coordinates: [  0.2762127600000000,  0.1065072600000000,  0.4569171200000000 ]
  mass: 107.868200
- symbol: Ag # 8
  coordinates: [  0.2762127600000000,  0.8934927400000000,  0.9569171200000000 ]
  mass: 107.868200
- symbol: Ag # 9
  coordinates: [  0.9972574100000000,  0.1707948400000000,  0.9989924500000000 ]
  mass: 107.868200
- symbol: Ag # 10
  coordinates: [  0.9972574100000000,  0.8292051600000000,  0.4989924500000000 ]
  mass: 107.868200
- symbol: Ag # 11
  coordinates: [  0.5612009900000000,  0.8159736800000000,  0.3860821200000000 ]
  mass: 107.868200
- symbol: Ag # 12
  coordinates: [  0.5612009900000000,  0.1840263200000000,  0.8860821200000000 ]
  mass: 107.868200
- symbol: Ag # 13
  coordinates: [  0.7114032500000000,  0.7820567500000000,  0.0926126700000000 ]
  mass: 107.868200
- symbol: Ag # 14
  coordinates: [  0.7114032500000000,  0.2179432500000000,  0.5926126700000000 ]
  mass: 107.868200
- symbol: Ag # 15
  coordinates: [  0.7762127599999999,  0.6065072600000000,  0.4569171200000000 ]
  mass: 107.868200
- symbol: Ag # 16
  coordinates: [  0.7762127599999999,  0.3934927400000000,  0.9569171200000000 ]
  mass: 107.868200
- symbol: Hg # 17
  coordinates: [  0.3459970500000000,  0.6665102000000001,  0.2706288400000000 ]
  mass: 200.590000
- symbol: Hg # 18
  coordinates: [  0.3459970500000000,  0.3334898000000000,  0.7706288400000000 ]
  mass: 200.590000
- symbol: Hg # 19
  coordinates: [  0.8459970500000000,  0.1665102000000000,  0.2706288400000000 ]
  mass: 200.590000
- symbol: Hg # 20
  coordinates: [  0.8459970500000000,  0.8334897999999999,  0.7706288400000000 ]
  mass: 200.590000
- symbol: Ge # 21
  coordinates: [  0.4268098600000000,  0.1691997100000000,  0.1740558700000000 ]
  mass: 72.640000
- symbol: Ge # 22
  coordinates: [  0.4268098600000000,  0.8308002900000000,  0.6740558700000000 ]
  mass: 72.640000
- symbol: Ge # 23
  coordinates: [  0.1371810600000000,  0.8229428900000000,  0.2445015300000000 ]
  mass: 72.640000
- symbol: Ge # 24
  coordinates: [  0.1371810600000000,  0.1770571100000000,  0.7445015300000000 ]
  mass: 72.640000
- symbol: Ge # 25
  coordinates: [  0.9268098600000000,  0.6691997100000000,  0.1740558700000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.9268098600000000,  0.3308002900000000,  0.6740558700000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.6371810600000000,  0.3229428900000000,  0.2445015300000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.6371810600000000,  0.6770571100000000,  0.7445015300000000 ]
  mass: 72.640000
- symbol: S  # 29
  coordinates: [  0.0310449500000000,  0.1657983500000000,  0.5985150100000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0310449500000000,  0.8342016500000000,  0.0985150100000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.1689526700000000,  0.1311664800000000,  0.2913144000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.1689526700000000,  0.8688335200000000,  0.7913144000000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.2265132000000000,  0.6669607700000000,  0.1318629000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2265132000000000,  0.3330392300000000,  0.6318629000000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.3396589000000000,  0.2115837200000000,  0.0144899300000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.3396589000000000,  0.7884162800000000,  0.5144899300000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3836519300000000,  0.3140408300000000,  0.3496839600000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.3836519300000000,  0.6859591700000000,  0.8496839600000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.4630494700000000,  0.1459414200000000,  0.7054142200000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.4630494700000000,  0.8540585800000000,  0.2054142200000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.1111665700000000,  0.6612425400000000,  0.4203289600000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.1111665700000000,  0.3387574600000000,  0.9203289600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.5310449500000000,  0.6657983500000000,  0.5985150100000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5310449500000000,  0.3342016500000000,  0.0985150100000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6689526700000000,  0.6311664800000000,  0.2913144000000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6689526700000000,  0.3688335200000000,  0.7913144000000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.7265132000000000,  0.1669607700000000,  0.1318629000000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.7265132000000000,  0.8330392300000000,  0.6318629000000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.8396589000000000,  0.7115837200000000,  0.0144899300000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8396589000000000,  0.2884162800000000,  0.5144899300000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.8836519300000000,  0.8140408300000000,  0.3496839600000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.8836519300000000,  0.1859591700000000,  0.8496839600000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.9630494700000000,  0.6459414200000000,  0.7054142200000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.9630494700000000,  0.3540585800000000,  0.2054142200000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.6111665700000000,  0.1612425400000000,  0.4203289600000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.6111665700000000,  0.8387574600000000,  0.9203289600000000 ]
  mass: 32.065000
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