Materials id 17792 / K2Hg3(GeS4)2 / Aea2 (41)

Phonon band structure

../../_images/mp-17792-band.png

Phonon DOS

../../_images/mp-17792-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17792-tprops.png

POSCAR.yaml

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

lattice:
- [    19.2511879899999983,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.6447979000000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.3442304099999998 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.6319673700000000,  0.0986480700000000,  0.3126945800000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.3680326300000000,  0.9013519300000000,  0.3126945800000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.8680326300000000,  0.0986480700000000,  0.8126945800000001 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.1319673700000000,  0.9013519300000000,  0.8126945800000001 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.8761001899999999,  0.9829113200000000,  0.3053929600000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.1238998100000000,  0.0170886800000000,  0.3053929600000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.6238998100000001,  0.9829113200000000,  0.8053929600000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.3761001900000000,  0.0170886800000000,  0.8053929600000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.9621160900000000,  0.2678858400000000,  0.5123570100000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.0378839100000000,  0.7321141600000000,  0.5123570100000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5378839100000000,  0.7678858400000000,  0.5123570100000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.4621160900000000,  0.2321141600000000,  0.5123570100000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.7709533700000000,  0.2922446100000000,  0.5148077300000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.2290466300000000,  0.7077553900000000,  0.5148077300000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.2709533700000000,  0.2077553900000000,  0.5148077300000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.7290466300000000,  0.7922446100000000,  0.5148077300000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.6319673700000000,  0.5986480700000000,  0.8126945800000001 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.3680326300000000,  0.4013519300000000,  0.8126945800000001 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.8680326300000000,  0.5986480700000000,  0.3126945800000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.1319673700000000,  0.4013519300000000,  0.3126945800000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.8761001899999999,  0.4829113200000000,  0.8053929600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.1238998100000000,  0.5170886800000000,  0.8053929600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.6238998100000001,  0.4829113200000000,  0.3053929600000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.3761001900000000,  0.5170886800000000,  0.3053929600000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.9621160900000000,  0.7678858400000000,  0.0123570100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0378839100000000,  0.2321141600000000,  0.0123570100000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.5378839100000000,  0.2678858400000000,  0.0123570100000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.4621160900000000,  0.7321141600000000,  0.0123570100000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7709533700000000,  0.7922446100000000,  0.0148077300000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2290466300000000,  0.2077553900000000,  0.0148077300000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.2709533700000000,  0.7077553900000000,  0.0148077300000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7290466300000000,  0.2922446100000000,  0.0148077300000000 ]
  mass: 32.065000
- symbol: K  # 33
  coordinates: [  0.8838861800000000,  0.7990027400000000,  0.6525330499999999 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.1161138200000000,  0.2009972600000000,  0.6525330499999999 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.6161138200000000,  0.2990027400000000,  0.6525330499999999 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.3838861800000000,  0.7009972600000000,  0.6525330499999999 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.8838861800000000,  0.2990027400000000,  0.1525330500000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.1161138200000000,  0.7009972600000000,  0.1525330500000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.6161138200000000,  0.7990027400000000,  0.1525330500000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.3838861800000000,  0.2009972600000000,  0.1525330500000000 ]
  mass: 39.098300
- symbol: Ge # 41
  coordinates: [  0.8649286500000000,  0.2895036700000000,  0.6608068000000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.1350713500000000,  0.7104963300000000,  0.6608068000000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.6350713500000000,  0.7895036700000000,  0.6608068000000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.3649286500000000,  0.2104963300000000,  0.6608068000000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.8649286500000000,  0.7895036700000000,  0.1608068000000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.1350713500000000,  0.2104963300000000,  0.1608068000000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.6350713500000000,  0.2895036700000000,  0.1608068000000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.3649286500000000,  0.7104963300000000,  0.1608068000000000 ]
  mass: 72.640000
- symbol: Hg # 49
  coordinates: [  0.7549823900000000,  0.0446524400000000,  0.3508739100000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.2450176100000000,  0.9553475600000000,  0.3508739100000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.7450176100000000,  0.0446524400000000,  0.8508739100000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.2549823900000000,  0.9553475600000000,  0.8508739100000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0143678500000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5143678500000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.7549823900000000,  0.5446524400000000,  0.8508739100000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.2450176100000000,  0.4553475600000000,  0.8508739100000000 ]
  mass: 200.590000
- symbol: Hg # 57
  coordinates: [  0.7450176100000000,  0.5446524400000000,  0.3508739100000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.2549823900000000,  0.4553475600000000,  0.3508739100000000 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5143678500000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0143678500000000 ]
  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.

license