Materials id 3592 / KAuS5 / bdt

Phonon band structure

../../_images/mp-3592-band.png

Phonon DOS

../../_images/mp-3592-dos.png

Thermal properties at constant volume

../../_images/mp-3592-tprops.png

POSCAR.yaml

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

lattice:
- [     8.3766774099999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.6464254799999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    15.3954847299999997 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.2832455600000000,  0.3238840200000000,  0.6085511600000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.7832455600000000,  0.1761159800000000,  0.3914488400000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.2167544400000000,  0.8238840200000001,  0.3914488400000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.7167544400000000,  0.6761159799999999,  0.6085511600000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.7167544400000000,  0.6761159799999999,  0.3914488400000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.2167544400000000,  0.8238840200000001,  0.6085511600000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.7832455600000000,  0.1761159800000000,  0.6085511600000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.2832455600000000,  0.3238840200000000,  0.3914488400000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.7962441500000000,  0.6388001000000000,  0.8499687000000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.7962441500000000,  0.3611999000000000,  0.6500313000000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.2037558500000000,  0.6388001000000000,  0.6500313000000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.2037558500000000,  0.3611999000000000,  0.8499687000000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.2037558500000000,  0.3611999000000000,  0.1500313000000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.2037558500000000,  0.6388001000000000,  0.3499687000000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.7962441500000000,  0.3611999000000000,  0.3499687000000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.7962441500000000,  0.6388001000000000,  0.1500313000000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.4260648200000000,  0.3456669100000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.9260648200000000,  0.1543330900000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.0739351800000000,  0.8456669100000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.5739351800000000,  0.6543330900000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.7832455600000000,  0.8238840200000001,  0.1085511600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.2832455600000000,  0.6761159799999999,  0.8914488400000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.7167544400000000,  0.3238840200000000,  0.8914488400000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2167544400000000,  0.1761159800000000,  0.1085511600000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.2167544400000000,  0.1761159800000000,  0.8914488400000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.7167544400000000,  0.3238840200000000,  0.1085511600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.2832455600000000,  0.6761159799999999,  0.1085511600000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7832455600000000,  0.8238840200000001,  0.8914488400000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2962441500000000,  0.1388001000000000,  0.3499687000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.2962441500000000,  0.8611999000000000,  0.1500313000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7037558500000000,  0.1388001000000000,  0.1500313000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7037558500000000,  0.8611999000000000,  0.3499687000000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7037558500000000,  0.8611999000000000,  0.6500313000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.7037558500000000,  0.1388001000000000,  0.8499687000000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2962441500000000,  0.8611999000000000,  0.8499687000000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.2962441500000000,  0.1388001000000000,  0.6500313000000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.9260648200000000,  0.8456669100000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.4260648200000000,  0.6543330900000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.5739351800000000,  0.3456669100000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.0739351800000000,  0.1543330900000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: K  # 41
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: Au # 49
  coordinates: [  0.0000000000000000,  0.6369003600000001,  0.7500000000000000 ]
  mass: 196.966569
- symbol: Au # 50
  coordinates: [  0.0000000000000000,  0.3630996400000000,  0.7500000000000000 ]
  mass: 196.966569
- symbol: Au # 51
  coordinates: [  0.0000000000000000,  0.3630996400000000,  0.2500000000000000 ]
  mass: 196.966569
- symbol: Au # 52
  coordinates: [  0.0000000000000000,  0.6369003600000001,  0.2500000000000000 ]
  mass: 196.966569
- symbol: Au # 53
  coordinates: [  0.5000000000000000,  0.1369003600000000,  0.2500000000000000 ]
  mass: 196.966569
- symbol: Au # 54
  coordinates: [  0.5000000000000000,  0.8630996399999999,  0.2500000000000000 ]
  mass: 196.966569
- symbol: Au # 55
  coordinates: [  0.5000000000000000,  0.8630996399999999,  0.7500000000000000 ]
  mass: 196.966569
- symbol: Au # 56
  coordinates: [  0.5000000000000000,  0.1369003600000000,  0.7500000000000000 ]
  mass: 196.966569
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