Materials id 581376 / Tl3Ag3(SbS3)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-581376-band.png

Phonon DOS

../../_images/mp-581376-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-581376-tprops.png

POSCAR.yaml

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

lattice:
- [    11.0871090599999995,     0.0000000000000000,    -0.0205528200000000 ] # a
- [     0.0000000000000000,    11.7339285600000007,     0.0000000000000000 ] # b
- [    -5.8641798300000003,     0.0000000000000000,    10.3150722500000001 ] # c
points:
- symbol: Tl # 1
  coordinates: [  0.7879536600000000,  0.8850706200000000,  0.8858310000000000 ]
  mass: 204.383300
- symbol: Tl # 2
  coordinates: [  0.1570743600000000,  0.7509412500000000,  0.7288833500000000 ]
  mass: 204.383300
- symbol: Tl # 3
  coordinates: [  0.1963776900000000,  0.4898151500000000,  0.9698306200000000 ]
  mass: 204.383300
- symbol: Tl # 4
  coordinates: [  0.8036223100000000,  0.9898151500000000,  0.5301693800000000 ]
  mass: 204.383300
- symbol: Tl # 5
  coordinates: [  0.2120463400000000,  0.1149293800000000,  0.1141690000000000 ]
  mass: 204.383300
- symbol: Tl # 6
  coordinates: [  0.7879536600000000,  0.6149293800000000,  0.3858310000000000 ]
  mass: 204.383300
- symbol: Tl # 7
  coordinates: [  0.1963776900000000,  0.0101848500000000,  0.4698306200000000 ]
  mass: 204.383300
- symbol: Tl # 8
  coordinates: [  0.2120463400000000,  0.3850706200000000,  0.6141690000000000 ]
  mass: 204.383300
- symbol: Tl # 9
  coordinates: [  0.8036223100000000,  0.5101848500000000,  0.0301693800000000 ]
  mass: 204.383300
- symbol: Tl # 10
  coordinates: [  0.8429256400000000,  0.2509412500000000,  0.7711166500000000 ]
  mass: 204.383300
- symbol: Tl # 11
  coordinates: [  0.1570743600000000,  0.7490587500000000,  0.2288833500000000 ]
  mass: 204.383300
- symbol: Tl # 12
  coordinates: [  0.8429256400000000,  0.2490587500000000,  0.2711166500000000 ]
  mass: 204.383300
- symbol: Ag # 13
  coordinates: [  0.8843451200000000,  0.3399672200000000,  0.5652911200000000 ]
  mass: 107.868200
- symbol: Ag # 14
  coordinates: [  0.4702789300000000,  0.3610561000000000,  0.9249019000000001 ]
  mass: 107.868200
- symbol: Ag # 15
  coordinates: [  0.5297210700000000,  0.8610561000000000,  0.5750980999999999 ]
  mass: 107.868200
- symbol: Ag # 16
  coordinates: [  0.4702789300000000,  0.1389439000000000,  0.4249019000000000 ]
  mass: 107.868200
- symbol: Ag # 17
  coordinates: [  0.4700423200000000,  0.1311011900000000,  0.0534623100000000 ]
  mass: 107.868200
- symbol: Ag # 18
  coordinates: [  0.4700423200000000,  0.3688988100000000,  0.5534623100000000 ]
  mass: 107.868200
- symbol: Ag # 19
  coordinates: [  0.5299576800000000,  0.8688988100000000,  0.9465376900000000 ]
  mass: 107.868200
- symbol: Ag # 20
  coordinates: [  0.5299576800000000,  0.6311011900000000,  0.4465376900000000 ]
  mass: 107.868200
- symbol: Ag # 21
  coordinates: [  0.1156548800000000,  0.6600327800000000,  0.4347088800000000 ]
  mass: 107.868200
- symbol: Ag # 22
  coordinates: [  0.5297210700000000,  0.6389439000000000,  0.0750981000000000 ]
  mass: 107.868200
- symbol: Ag # 23
  coordinates: [  0.8843451200000000,  0.1600327800000000,  0.0652911200000000 ]
  mass: 107.868200
- symbol: Ag # 24
  coordinates: [  0.1156548800000000,  0.8399672200000000,  0.9347088800000000 ]
  mass: 107.868200
- symbol: Sb # 25
  coordinates: [  0.8262931700000000,  0.5822097000000001,  0.7391851600000000 ]
  mass: 121.760000
- symbol: Sb # 26
  coordinates: [  0.8262931700000000,  0.9177902999999999,  0.2391851600000000 ]
  mass: 121.760000
- symbol: Sb # 27
  coordinates: [  0.4949433700000000,  0.1465361200000000,  0.7526714000000000 ]
  mass: 121.760000
- symbol: Sb # 28
  coordinates: [  0.5050566300000000,  0.8534638800000000,  0.2473286000000000 ]
  mass: 121.760000
- symbol: Sb # 29
  coordinates: [  0.1737068300000000,  0.4177903000000000,  0.2608148400000000 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [  0.1737068300000000,  0.0822097000000000,  0.7608148400000000 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [  0.4949433700000000,  0.3534638800000000,  0.2526714000000000 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [  0.5050566300000000,  0.6465361200000000,  0.7473286000000000 ]
  mass: 121.760000
- symbol: S  # 33
  coordinates: [  0.7373873700000000,  0.7485168100000000,  0.1014747600000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.4087204900000000,  0.8389775100000000,  0.7066691800000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.0008202200000000,  0.4734296000000000,  0.3222011100000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9991797800000000,  0.5265704000000000,  0.6777988900000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.9991797800000000,  0.9734296000000000,  0.1777988900000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.3565603600000000,  0.5794133700000000,  0.5225988900000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.6294690300000000,  0.4287929700000000,  0.1561842400000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.6434396400000000,  0.0794133700000000,  0.9774011100000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.5912795100000000,  0.1610224900000000,  0.2933308200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.9940866000000000,  0.6735457700000000,  0.9495739900000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.3565603600000000,  0.9205866300000000,  0.0225988900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.2626126300000000,  0.2514831900000000,  0.8985252400000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6434396400000000,  0.4205866300000000,  0.4774011100000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0008202200000000,  0.0265704000000000,  0.8222011100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.7373873700000000,  0.7514831900000000,  0.6014747600000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.2626126300000000,  0.2485168100000000,  0.3985252400000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.3705309700000000,  0.9287929700000001,  0.3438157600000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.3705309700000000,  0.5712070299999999,  0.8438157600000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.5912795100000000,  0.3389775100000000,  0.7933308200000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.0059134000000000,  0.3264542300000000,  0.0504260100000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.4087204900000000,  0.6610224900000000,  0.2066691800000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.0059134000000000,  0.1735457700000000,  0.5504260100000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.6294690300000000,  0.0712070300000000,  0.6561842400000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.9940866000000000,  0.8264542300000000,  0.4495739900000000 ]
  mass: 32.065000
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

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