Materials id 29267 / Sn5Sb2S9 / Pbca (61)

Phonon band structure

../../_images/mp-29267-band.png

Phonon DOS

../../_images/mp-29267-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-29267-tprops.png

POSCAR.yaml

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

lattice:
- [    11.1908756000000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2431990899999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3060989299999992 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.0670900900000000,  0.5582109700000000,  0.2892235100000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.4329099100000000,  0.4417890300000000,  0.7892235100000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.9329099100000000,  0.0582109700000000,  0.2107764900000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.5670900900000000,  0.9417890300000000,  0.7107764900000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.9329099100000000,  0.4417890300000000,  0.7107764900000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.5670900900000000,  0.5582109700000000,  0.2107764900000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.0670900900000000,  0.9417890300000000,  0.7892235100000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.4329099100000000,  0.0582109700000000,  0.2892235100000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.4431961000000000,  0.7886007000000000,  0.4445529600000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.0568039000000000,  0.2113993000000000,  0.9445529600000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5568039000000000,  0.2886007000000000,  0.0554470400000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.9431961000000000,  0.7113993000000000,  0.5554470400000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.5568039000000000,  0.2113993000000000,  0.5554470400000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.9431961000000000,  0.7886007000000000,  0.0554470400000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4431961000000000,  0.7113993000000000,  0.9445529600000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.1756464500000000,  0.8334069700000000,  0.3255737300000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.0568039000000000,  0.2886007000000000,  0.4445529600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.2846348200000000,  0.0566826100000000,  0.5573323400000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.7846348200000000,  0.4433173900000000,  0.4426676600000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.7153651800000000,  0.5566826100000000,  0.9426676600000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.7846348200000000,  0.0566826100000000,  0.9426676600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.7153651800000000,  0.9433173900000000,  0.4426676600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.2153651800000000,  0.5566826100000000,  0.5573323400000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2846348200000000,  0.4433173900000000,  0.0573323400000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.3243535500000000,  0.3334069700000000,  0.3255737300000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.1756464500000000,  0.6665930300000000,  0.8255737300000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.6756464500000000,  0.8334069700000000,  0.1744262700000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.8243535500000000,  0.1665930300000000,  0.6744262700000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.6756464500000000,  0.6665930300000000,  0.6744262700000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.8243535500000000,  0.3334069700000000,  0.1744262700000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.3243535500000000,  0.1665930300000000,  0.8255737300000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.2153651800000000,  0.9433173900000000,  0.0573323400000000 ]
  mass: 32.065000
- symbol: Sn # 37
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 38
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 39
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 40
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 41
  coordinates: [  0.4339777000000000,  0.8399804300000000,  0.1937393700000000 ]
  mass: 118.710000
- symbol: Sn # 42
  coordinates: [  0.0660223000000000,  0.1600195700000000,  0.6937393700000000 ]
  mass: 118.710000
- symbol: Sn # 43
  coordinates: [  0.5660223000000000,  0.3399804300000000,  0.3062606300000000 ]
  mass: 118.710000
- symbol: Sn # 44
  coordinates: [  0.9339777000000000,  0.6600195700000000,  0.8062606300000000 ]
  mass: 118.710000
- symbol: Sn # 45
  coordinates: [  0.5660223000000000,  0.1600195700000000,  0.8062606300000000 ]
  mass: 118.710000
- symbol: Sn # 46
  coordinates: [  0.9339777000000000,  0.8399804300000000,  0.3062606300000000 ]
  mass: 118.710000
- symbol: Sn # 47
  coordinates: [  0.4339777000000000,  0.6600195700000000,  0.6937393700000000 ]
  mass: 118.710000
- symbol: Sn # 48
  coordinates: [  0.0660223000000000,  0.3399804300000000,  0.1937393700000000 ]
  mass: 118.710000
- symbol: Sn # 49
  coordinates: [  0.1537798900000000,  0.6915390400000000,  0.0670192200000000 ]
  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.3462201100000000,  0.3084609600000000,  0.5670192200000000 ]
  mass: 118.710000
- symbol: Sn # 51
  coordinates: [  0.8462201100000000,  0.1915390400000000,  0.4329807800000000 ]
  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.6537798900000000,  0.8084609600000000,  0.9329807800000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.8462201100000000,  0.3084609600000000,  0.9329807800000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.6537798900000000,  0.6915390400000000,  0.4329807800000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.1537798900000000,  0.8084609600000000,  0.5670192200000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.3462201100000000,  0.1915390400000000,  0.0670192200000000 ]
  mass: 118.710000
- symbol: Sb # 57
  coordinates: [  0.3021796600000000,  0.5546779100000000,  0.3548089800000000 ]
  mass: 121.760000
- symbol: Sb # 58
  coordinates: [  0.1978203400000000,  0.4453220900000000,  0.8548089800000001 ]
  mass: 121.760000
- symbol: Sb # 59
  coordinates: [  0.6978203400000000,  0.0546779100000000,  0.1451910200000000 ]
  mass: 121.760000
- symbol: Sb # 60
  coordinates: [  0.8021796600000000,  0.9453220900000000,  0.6451910199999999 ]
  mass: 121.760000
- symbol: Sb # 61
  coordinates: [  0.6978203400000000,  0.4453220900000000,  0.6451910199999999 ]
  mass: 121.760000
- symbol: Sb # 62
  coordinates: [  0.8021796600000000,  0.5546779100000000,  0.1451910200000000 ]
  mass: 121.760000
- symbol: Sb # 63
  coordinates: [  0.3021796600000000,  0.9453220900000000,  0.8548089800000001 ]
  mass: 121.760000
- symbol: Sb # 64
  coordinates: [  0.1978203400000000,  0.0546779100000000,  0.3548089800000000 ]
  mass: 121.760000
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