Materials id 12362 / AgHg3SbO6 / R-3c (167)

Phonon band structure

../../_images/mp-12362-band.png

Phonon DOS

../../_images/mp-12362-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-12362-tprops.png

POSCAR.yaml

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

lattice:
- [     9.6265043400000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.8132521800000001,     8.3367973200000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.4809902000000008 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5278354700000000,  0.7725822200000000,  0.2623115400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2447467500000000,  0.4721645300000000,  0.2623115400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2274177800000000,  0.7552532500000000,  0.2623115400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7725822200000000,  0.5278354700000000,  0.2376884600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7552532500000000,  0.2274177800000000,  0.2376884600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4721645300000000,  0.2447467500000000,  0.2376884600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1388312000000000,  0.5607511100000000,  0.0710218000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4219199100000000,  0.8611688000000000,  0.0710218000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4392488900000000,  0.5780800900000000,  0.0710218000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8940844500000000,  0.8054978699999999,  0.0956448700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1945021300000000,  0.0885865800000000,  0.0956448700000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9114134200000000,  0.1059155500000000,  0.0956448700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1945021300000000,  0.1059155500000000,  0.5956448700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9114134200000000,  0.8054978699999999,  0.5956448700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8940844500000000,  0.0885865800000000,  0.5956448700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4392488900000000,  0.8611688000000000,  0.5710218000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4219199100000000,  0.5607511100000000,  0.5710218000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1388312000000000,  0.5780800900000000,  0.5710218000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8054978699999999,  0.8940844500000000,  0.4043551300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0885865800000000,  0.1945021300000000,  0.4043551300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1059155500000000,  0.9114134200000000,  0.4043551300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5607511100000000,  0.1388312000000000,  0.4289782000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8611688000000000,  0.4219199100000000,  0.4289782000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5780800900000000,  0.4392488900000000,  0.4289782000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8611688000000000,  0.4392488900000000,  0.9289782000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5780800900000000,  0.1388312000000000,  0.9289782000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5607511100000000,  0.4219199100000000,  0.9289782000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1059155500000000,  0.1945021300000000,  0.9043551300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0885865800000000,  0.8940844500000000,  0.9043551300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8054978699999999,  0.9114134200000000,  0.9043551300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4721645300000000,  0.2274177800000000,  0.7376884600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7552532500000000,  0.5278354700000000,  0.7376884600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7725822200000000,  0.2447467500000000,  0.7376884600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2274177800000000,  0.4721645300000000,  0.7623115400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5278354700000000,  0.7552532500000000,  0.7623115400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2447467500000000,  0.7725822200000000,  0.7623115400000000 ]
  mass: 15.999400
- symbol: Ag # 37
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 107.868200
- symbol: Ag # 38
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 107.868200
- symbol: Ag # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 107.868200
- symbol: Ag # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 107.868200
- symbol: Ag # 41
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 107.868200
- symbol: Ag # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 107.868200
- symbol: Sb # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 121.760000
- symbol: Hg # 49
  coordinates: [  0.6666666700000000,  0.9956707800000000,  0.0833333300000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.3290041100000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.0000000000000000,  0.3376625600000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.3376625600000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.0043292200000000,  0.6709958900000000,  0.0833333300000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.6623374400000001,  0.6623374400000001,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.3333333300000000,  0.3290041100000000,  0.4166666700000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.9956707800000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 200.590000
- symbol: Hg # 57
  coordinates: [  0.6666666700000000,  0.6709958900000000,  0.5833333300000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.0043292200000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.6709958900000000,  0.0043292200000000,  0.4166666700000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.3290041100000000,  0.9956707800000000,  0.5833333300000000 ]
  mass: 200.590000
- symbol: Hg # 61
  coordinates: [  0.0000000000000000,  0.6623374400000001,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 62
  coordinates: [  0.6623374400000001,  0.0000000000000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 63
  coordinates: [  0.3333333300000000,  0.0043292200000000,  0.9166666700000000 ]
  mass: 200.590000
- symbol: Hg # 64
  coordinates: [  0.6709958900000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 200.590000
- symbol: Hg # 65
  coordinates: [  0.3376625600000000,  0.3376625600000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 66
  coordinates: [  0.9956707800000000,  0.3290041100000000,  0.9166666700000000 ]
  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
- 61
- 62
- 63
- 64
- 65
- 66

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