Materials id 23453 / Hg6Sb5Br7 / Pa-3 (205)

Phonon band structure

../../_images/mp-23453-band.png

Phonon DOS

../../_images/mp-23453-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23453-tprops.png

POSCAR.yaml

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

lattice:
- [    13.0144979400000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.0144979400000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.0144979400000000 ] # c
points:
- symbol: Br # 1
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 3
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 5
  coordinates: [  0.4487847400000000,  0.7054915400000000,  0.9551547800000000 ]
  mass: 79.904000
- symbol: Br # 6
  coordinates: [  0.9487847400000000,  0.7945084600000000,  0.0448452200000000 ]
  mass: 79.904000
- symbol: Br # 7
  coordinates: [  0.5512152600000000,  0.2054915400000000,  0.5448452200000000 ]
  mass: 79.904000
- symbol: Br # 8
  coordinates: [  0.7945084600000000,  0.0448452200000000,  0.9487847400000000 ]
  mass: 79.904000
- symbol: Br # 9
  coordinates: [  0.5448452200000000,  0.5512152600000000,  0.2054915400000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.0448452200000000,  0.9487847400000000,  0.7945084600000000 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.7054915400000000,  0.9551547800000000,  0.4487847400000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.9551547800000000,  0.4487847400000000,  0.7054915400000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.2054915400000000,  0.5448452200000000,  0.5512152600000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.2945084600000000,  0.4551547800000000,  0.0512152600000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.4551547800000000,  0.0512152600000000,  0.2945084600000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.0512152600000000,  0.2945084600000000,  0.4551547800000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.5512152600000000,  0.2945084600000000,  0.0448452200000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.0512152600000000,  0.2054915400000000,  0.9551547800000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.4487847400000000,  0.7945084600000000,  0.4551547800000000 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.2054915400000000,  0.9551547800000000,  0.0512152600000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.4551547800000000,  0.4487847400000000,  0.7945084600000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.9551547800000000,  0.0512152600000000,  0.2054915400000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.2945084600000000,  0.0448452200000000,  0.5512152600000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.0448452200000000,  0.5512152600000000,  0.2945084600000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.7945084600000000,  0.4551547800000000,  0.4487847400000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.7054915400000000,  0.5448452200000000,  0.9487847400000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.5448452200000000,  0.9487847400000000,  0.7054915400000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.9487847400000000,  0.7054915400000000,  0.5448452200000000 ]
  mass: 79.904000
- symbol: Sb # 29
  coordinates: [  0.7609004700000001,  0.7390995299999999,  0.2609004700000000 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [  0.7390995299999999,  0.2609004700000000,  0.7609004700000001 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [  0.2609004700000000,  0.7609004700000001,  0.7390995299999999 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [  0.2390995300000000,  0.2390995300000000,  0.2390995300000000 ]
  mass: 121.760000
- symbol: Sb # 33
  coordinates: [  0.2390995300000000,  0.2609004700000000,  0.7390995299999999 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.2609004700000000,  0.7390995299999999,  0.2390995300000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.7390995299999999,  0.2390995300000000,  0.2609004700000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.7609004700000001,  0.7609004700000001,  0.7609004700000001 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.6347680500000000,  0.8652319500000000,  0.1347680500000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.8652319500000000,  0.1347680500000000,  0.6347680500000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.1347680500000000,  0.6347680500000000,  0.8652319500000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.3652319500000000,  0.3652319500000000,  0.3652319500000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.3652319500000000,  0.1347680500000000,  0.8652319500000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.1347680500000000,  0.8652319500000000,  0.3652319500000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.8652319500000000,  0.3652319500000000,  0.1347680500000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.6347680500000000,  0.6347680500000000,  0.6347680500000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 121.760000
- symbol: Hg # 49
  coordinates: [  0.1796984600000000,  0.7948645900000000,  0.5535325500000000 ]
  mass: 200.590000
- symbol: Hg # 50
  coordinates: [  0.6796984600000000,  0.7051354100000000,  0.4464674500000000 ]
  mass: 200.590000
- symbol: Hg # 51
  coordinates: [  0.8203015400000000,  0.2948645900000000,  0.9464674500000000 ]
  mass: 200.590000
- symbol: Hg # 52
  coordinates: [  0.7051354100000000,  0.4464674500000000,  0.6796984600000000 ]
  mass: 200.590000
- symbol: Hg # 53
  coordinates: [  0.9464674500000000,  0.8203015400000000,  0.2948645900000000 ]
  mass: 200.590000
- symbol: Hg # 54
  coordinates: [  0.4464674500000000,  0.6796984600000000,  0.7051354100000000 ]
  mass: 200.590000
- symbol: Hg # 55
  coordinates: [  0.7948645900000000,  0.5535325500000000,  0.1796984600000000 ]
  mass: 200.590000
- symbol: Hg # 56
  coordinates: [  0.5535325500000000,  0.1796984600000000,  0.7948645900000000 ]
  mass: 200.590000
- symbol: Hg # 57
  coordinates: [  0.2948645900000000,  0.9464674500000000,  0.8203015400000000 ]
  mass: 200.590000
- symbol: Hg # 58
  coordinates: [  0.2051354100000000,  0.0535325500000000,  0.3203015400000000 ]
  mass: 200.590000
- symbol: Hg # 59
  coordinates: [  0.0535325500000000,  0.3203015400000000,  0.2051354100000000 ]
  mass: 200.590000
- symbol: Hg # 60
  coordinates: [  0.3203015400000000,  0.2051354100000000,  0.0535325500000000 ]
  mass: 200.590000
- symbol: Hg # 61
  coordinates: [  0.8203015400000000,  0.2051354100000000,  0.4464674500000000 ]
  mass: 200.590000
- symbol: Hg # 62
  coordinates: [  0.3203015400000000,  0.2948645900000000,  0.5535325500000000 ]
  mass: 200.590000
- symbol: Hg # 63
  coordinates: [  0.1796984600000000,  0.7051354100000000,  0.0535325500000000 ]
  mass: 200.590000
- symbol: Hg # 64
  coordinates: [  0.2948645900000000,  0.5535325500000000,  0.3203015400000000 ]
  mass: 200.590000
- symbol: Hg # 65
  coordinates: [  0.0535325500000000,  0.1796984600000000,  0.7051354100000000 ]
  mass: 200.590000
- symbol: Hg # 66
  coordinates: [  0.5535325500000000,  0.3203015400000000,  0.2948645900000000 ]
  mass: 200.590000
- symbol: Hg # 67
  coordinates: [  0.2051354100000000,  0.4464674500000000,  0.8203015400000000 ]
  mass: 200.590000
- symbol: Hg # 68
  coordinates: [  0.4464674500000000,  0.8203015400000000,  0.2051354100000000 ]
  mass: 200.590000
- symbol: Hg # 69
  coordinates: [  0.7051354100000000,  0.0535325500000000,  0.1796984600000000 ]
  mass: 200.590000
- symbol: Hg # 70
  coordinates: [  0.7948645900000000,  0.9464674500000000,  0.6796984600000000 ]
  mass: 200.590000
- symbol: Hg # 71
  coordinates: [  0.9464674500000000,  0.6796984600000000,  0.7948645900000000 ]
  mass: 200.590000
- symbol: Hg # 72
  coordinates: [  0.6796984600000000,  0.7948645900000000,  0.9464674500000000 ]
  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
- 67
- 68
- 69
- 70
- 71
- 72

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