Materials id 3267 / TlSb5S8 / bdt

Phonon band structure

../../_images/mp-3267-band.png

Phonon DOS

../../_images/mp-3267-dos.png

Thermal properties at constant volume

../../_images/mp-3267-tprops.png

POSCAR.yaml

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

lattice:
- [     8.0929839099999992,     0.0000000000000000,     0.1281626800000000 ] # a
- [     0.0000000000000000,    19.1335173699999999,     0.0000000000000000 ] # b
- [    -7.9178043599999999,     0.0000000000000000,     8.7359647599999999 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.1745167600000000,  0.7236118700000000,  0.4670571800000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.1745167600000000,  0.2763881300000000,  0.9670571800000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.2091973400000000,  0.7737758300000001,  0.8034603900000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.2091973400000000,  0.2262241700000000,  0.3034603900000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.5500376400000000,  0.8059265300000000,  0.1994434400000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.5500376400000000,  0.1940734700000000,  0.6994434400000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.3942307000000000,  0.6001557000000000,  0.9990817000000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.3942307000000000,  0.3998443000000000,  0.4990817000000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.4810207900000000,  0.5088208300000000,  0.7876427300000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.4810207900000000,  0.4911791700000000,  0.2876427300000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.8029551100000000,  0.9832014100000001,  0.4204712100000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.8029551100000000,  0.0167985900000000,  0.9204712100000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.3556859400000000,  0.9141243700000000,  0.6909975500000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.3556859400000000,  0.0858756300000000,  0.1909975500000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4373328900000000,  0.9669418000000000,  0.0038669200000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.4373328900000000,  0.0330582000000000,  0.5038669200000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.8209403000000000,  0.7074823000000000,  0.0746211500000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.8209403000000000,  0.2925177000000000,  0.5746211500000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.0001103300000000,  0.8899049999999999,  0.2696193300000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.0001103300000000,  0.1100950000000000,  0.7696193300000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.5761832700000000,  0.8346310600000000,  0.5287659800000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.5761832700000000,  0.1653689400000000,  0.0287659800000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.4268600900000000,  0.6556180300000000,  0.3268808200000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.4268600900000000,  0.3443819700000000,  0.8268808200000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.0143401000000000,  0.5367397699999999,  0.2842233600000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0143401000000000,  0.4632602300000000,  0.7842233600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7785696500000000,  0.6760283800000000,  0.7360976000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7785696500000000,  0.3239716200000000,  0.2360976000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.9819010800000000,  0.5983212300000000,  0.5803632399999999 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.9819010800000000,  0.4016787700000000,  0.0803632400000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.9595093800000000,  0.8422506600000000,  0.9505231100000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.9595093800000000,  0.1577493400000000,  0.4505231100000000 ]
  mass: 32.065000
- symbol: Sb # 33
  coordinates: [  0.7905050000000000,  0.7153072200000000,  0.5380409100000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.7905050000000000,  0.2846927800000000,  0.0380409100000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.4269542400000000,  0.5431156499999999,  0.4541910200000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.4269542400000000,  0.4568843500000000,  0.9541910200000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.5918381600000000,  0.7894573400000000,  0.7305008800000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.5918381600000000,  0.2105426600000000,  0.2305008800000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.1706033600000000,  0.7333157300000001,  0.9817816300000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.1706033600000000,  0.2666842700000000,  0.4817816300000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.3708191000000000,  0.6342980700000000,  0.7872208900000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.3708191000000000,  0.3657019300000000,  0.2872208900000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.9803211500000000,  0.8653951800000000,  0.4673576500000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.9803211500000000,  0.1346048200000000,  0.9673576500000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.4154020700000000,  0.9523664500000000,  0.1996759200000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.4154020700000000,  0.0476335500000000,  0.6996759200000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.5952241000000000,  0.8485057000000000,  0.0207392300000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.5952241000000000,  0.1514943000000000,  0.5207392300000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.1938254100000000,  0.7732210500000000,  0.2814631000000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.1938254100000000,  0.2267789500000000,  0.7814631000000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.8283308900000000,  0.6475674100000000,  0.2660848800000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.8283308900000000,  0.3524325900000000,  0.7660848800000000 ]
  mass: 121.760000
- symbol: Tl # 53
  coordinates: [  0.9998877400000000,  0.5544542900000000,  0.0075914000000000 ]
  mass: 204.383300
- symbol: Tl # 54
  coordinates: [  0.9998877400000000,  0.4455457100000000,  0.5075914000000000 ]
  mass: 204.383300
- symbol: Tl # 55
  coordinates: [  0.9257974100000000,  0.9479358100000000,  0.7345367600000000 ]
  mass: 204.383300
- symbol: Tl # 56
  coordinates: [  0.9257974100000000,  0.0520641900000000,  0.2345367600000000 ]
  mass: 204.383300
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