Materials id 571190 / GaHg2SbCl4 / Pbcn (60)

Phonon band structure

../../_images/mp-571190-band.png

Phonon DOS

../../_images/mp-571190-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-571190-tprops.png

POSCAR.yaml

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

lattice:
- [    11.9739996299999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.8571202899999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.8043706399999984 ] # c
points:
- symbol: Ga # 1
  coordinates: [  0.8949778200000000,  0.5877940100000000,  0.3777670600000000 ]
  mass: 69.723000
- symbol: Ga # 2
  coordinates: [  0.8949778200000000,  0.4122059900000000,  0.8777670600000000 ]
  mass: 69.723000
- symbol: Ga # 3
  coordinates: [  0.6050221800000000,  0.0877940100000000,  0.3777670600000000 ]
  mass: 69.723000
- symbol: Ga # 4
  coordinates: [  0.6050221800000000,  0.9122059900000000,  0.8777670600000000 ]
  mass: 69.723000
- symbol: Ga # 5
  coordinates: [  0.1050221800000000,  0.4122059900000000,  0.6222329400000000 ]
  mass: 69.723000
- symbol: Ga # 6
  coordinates: [  0.3949778200000000,  0.9122059900000000,  0.6222329400000000 ]
  mass: 69.723000
- symbol: Ga # 7
  coordinates: [  0.3949778200000000,  0.0877940100000000,  0.1222329400000000 ]
  mass: 69.723000
- symbol: Ga # 8
  coordinates: [  0.1050221800000000,  0.5877940100000000,  0.1222329400000000 ]
  mass: 69.723000
- symbol: Hg # 9
  coordinates: [  0.2620613000000000,  0.8194333300000000,  0.3767505200000000 ]
  mass: 200.590000
- symbol: Hg # 10
  coordinates: [  0.0000000000000000,  0.0327306900000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 11
  coordinates: [  0.7379386999999999,  0.1805666700000000,  0.6232494800000000 ]
  mass: 200.590000
- symbol: Hg # 12
  coordinates: [  0.7620613000000001,  0.6805666700000000,  0.6232494800000000 ]
  mass: 200.590000
- symbol: Hg # 13
  coordinates: [  0.2379387000000000,  0.6805666700000000,  0.8767505200000000 ]
  mass: 200.590000
- symbol: Hg # 14
  coordinates: [  0.2620613000000000,  0.1805666700000000,  0.8767505200000000 ]
  mass: 200.590000
- symbol: Hg # 15
  coordinates: [  0.7620613000000001,  0.3194333300000000,  0.1232494800000000 ]
  mass: 200.590000
- symbol: Hg # 16
  coordinates: [  0.5000000000000000,  0.4672693100000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 17
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 18
  coordinates: [  0.5000000000000000,  0.5327306900000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 19
  coordinates: [  0.0000000000000000,  0.9672693100000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 20
  coordinates: [  0.2379387000000000,  0.3194333300000000,  0.3767505200000000 ]
  mass: 200.590000
- symbol: Hg # 21
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 200.590000
- symbol: Hg # 22
  coordinates: [  0.7379386999999999,  0.8194333300000000,  0.1232494800000000 ]
  mass: 200.590000
- symbol: Hg # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 200.590000
- symbol: Hg # 24
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 200.590000
- symbol: Sb # 25
  coordinates: [  0.3770607400000000,  0.4417374100000000,  0.8758321100000001 ]
  mass: 121.760000
- symbol: Sb # 26
  coordinates: [  0.8770607400000000,  0.9417374100000000,  0.6241678899999999 ]
  mass: 121.760000
- symbol: Sb # 27
  coordinates: [  0.8770607400000000,  0.0582625900000000,  0.1241678900000000 ]
  mass: 121.760000
- symbol: Sb # 28
  coordinates: [  0.3770607400000000,  0.5582625900000000,  0.3758321100000000 ]
  mass: 121.760000
- symbol: Sb # 29
  coordinates: [  0.1229392600000000,  0.0582625900000000,  0.3758321100000000 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [  0.1229392600000000,  0.9417374100000000,  0.8758321100000001 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [  0.6229392600000000,  0.4417374100000000,  0.6241678899999999 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [  0.6229392600000000,  0.5582625900000000,  0.1241678900000000 ]
  mass: 121.760000
- symbol: Cl # 33
  coordinates: [  0.9303169700000000,  0.3624663500000000,  0.3379684400000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.2490838800000000,  0.0920610200000000,  0.0478867200000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.1412956500000000,  0.7437649900000000,  0.2148484900000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.1412956500000000,  0.2562350100000000,  0.7148484899999999 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.0696830300000000,  0.3624663500000000,  0.1620315600000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.7509161200000000,  0.9079389800000000,  0.9521132800000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.9303169700000000,  0.6375336500000000,  0.8379684400000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.6412956500000000,  0.2437649900000000,  0.2851515100000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.5696830300000000,  0.1375336500000000,  0.8379684400000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.5696830300000000,  0.8624663500000000,  0.3379684400000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.7490838800000000,  0.4079389800000000,  0.9521132800000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.8587043500000000,  0.7437649900000000,  0.2851515100000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.7490838800000000,  0.5920610200000000,  0.4521132800000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.4303169700000000,  0.8624663500000000,  0.1620315600000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.2509161200000000,  0.5920610200000000,  0.0478867200000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.7509161200000000,  0.0920610200000000,  0.4521132800000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.0400234200000000,  0.3331575400000000,  0.9424534500000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.9599765800000000,  0.6668424600000000,  0.0575465500000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.4599765800000000,  0.8331575400000000,  0.9424534500000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.5400234200000000,  0.1668424600000000,  0.0575465500000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.9599765800000000,  0.3331575400000000,  0.5575465500000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.4303169700000000,  0.1375336500000000,  0.6620315600000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.2509161200000000,  0.4079389800000000,  0.5478867200000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.0696830300000000,  0.6375336500000000,  0.6620315600000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.5400234200000000,  0.8331575400000000,  0.5575465500000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.3587043500000000,  0.7562350100000000,  0.7148484899999999 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.0400234200000000,  0.6668424600000000,  0.4424534500000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.2490838800000000,  0.9079389800000000,  0.5478867200000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.4599765800000000,  0.1668424600000000,  0.4424534500000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.6412956500000000,  0.7562350100000000,  0.7851515100000001 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.8587043500000000,  0.2562350100000000,  0.7851515100000001 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.3587043500000000,  0.2437649900000000,  0.2148484900000000 ]
  mass: 35.453000
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

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