Materials id 3257 / KAuSe5 / bdt

Phonon band structure

../../_images/mp-3257-band.png

Phonon DOS

../../_images/mp-3257-dos.png

Thermal properties at constant volume

../../_images/mp-3257-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8481573099999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.0515174199999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.3423242600000016 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: Se # 9
  coordinates: [  0.7082006900000000,  0.6262364700000000,  0.8461769000000000 ]
  mass: 78.960000
- symbol: Se # 10
  coordinates: [  0.7082006900000000,  0.3737635300000000,  0.6538231000000000 ]
  mass: 78.960000
- symbol: Se # 11
  coordinates: [  0.2917993100000000,  0.6262364700000000,  0.6538231000000000 ]
  mass: 78.960000
- symbol: Se # 12
  coordinates: [  0.2917993100000000,  0.3737635300000000,  0.8461769000000000 ]
  mass: 78.960000
- symbol: Se # 13
  coordinates: [  0.2917993100000000,  0.3737635300000000,  0.1538231000000000 ]
  mass: 78.960000
- symbol: Se # 14
  coordinates: [  0.2917993100000000,  0.6262364700000000,  0.3461769000000000 ]
  mass: 78.960000
- symbol: Se # 15
  coordinates: [  0.7082006900000000,  0.3737635300000000,  0.3461769000000000 ]
  mass: 78.960000
- symbol: Se # 16
  coordinates: [  0.7082006900000000,  0.6262364700000000,  0.1538231000000000 ]
  mass: 78.960000
- symbol: Se # 17
  coordinates: [  0.2604390000000000,  0.1669081100000000,  0.1171591200000000 ]
  mass: 78.960000
- symbol: Se # 18
  coordinates: [  0.7604390000000000,  0.3330918900000000,  0.8828408800000001 ]
  mass: 78.960000
- symbol: Se # 19
  coordinates: [  0.2395610000000000,  0.6669081100000001,  0.8828408800000001 ]
  mass: 78.960000
- symbol: Se # 20
  coordinates: [  0.7395610000000000,  0.8330918899999999,  0.1171591200000000 ]
  mass: 78.960000
- symbol: Se # 21
  coordinates: [  0.7395610000000000,  0.8330918899999999,  0.8828408800000001 ]
  mass: 78.960000
- symbol: Se # 22
  coordinates: [  0.2395610000000000,  0.6669081100000001,  0.1171591200000000 ]
  mass: 78.960000
- symbol: Se # 23
  coordinates: [  0.7604390000000000,  0.3330918900000000,  0.1171591200000000 ]
  mass: 78.960000
- symbol: Se # 24
  coordinates: [  0.2604390000000000,  0.1669081100000000,  0.8828408800000001 ]
  mass: 78.960000
- symbol: Se # 25
  coordinates: [  0.9142306300000000,  0.3657289900000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.4142306300000000,  0.1342710100000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.5857693700000000,  0.8657289900000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.0857693700000000,  0.6342710100000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.2082006900000000,  0.1262364700000000,  0.3461769000000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2082006900000000,  0.8737635300000000,  0.1538231000000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.7917993100000000,  0.1262364700000000,  0.1538231000000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.7917993100000000,  0.8737635300000000,  0.3461769000000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7917993100000000,  0.8737635300000000,  0.6538231000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7917993100000000,  0.1262364700000000,  0.8461769000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.2082006900000000,  0.8737635300000000,  0.8461769000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2082006900000000,  0.1262364700000000,  0.6538231000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.7604390000000000,  0.6669081100000001,  0.6171591199999999 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.2604390000000000,  0.8330918899999999,  0.3828408800000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.7395610000000000,  0.1669081100000000,  0.3828408800000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.2395610000000000,  0.3330918900000000,  0.6171591199999999 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.2395610000000000,  0.3330918900000000,  0.3828408800000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.7395610000000000,  0.1669081100000000,  0.6171591199999999 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.2604390000000000,  0.8330918899999999,  0.6171591199999999 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.7604390000000000,  0.6669081100000001,  0.3828408800000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.4142306300000000,  0.8657289900000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.9142306300000000,  0.6342710100000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.0857693700000000,  0.3657289900000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.5857693700000000,  0.1342710100000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Au # 49
  coordinates: [  0.5000000000000000,  0.6313759300000000,  0.2500000000000000 ]
  mass: 196.966569
- symbol: Au # 50
  coordinates: [  0.5000000000000000,  0.3686240700000000,  0.2500000000000000 ]
  mass: 196.966569
- symbol: Au # 51
  coordinates: [  0.5000000000000000,  0.3686240700000000,  0.7500000000000000 ]
  mass: 196.966569
- symbol: Au # 52
  coordinates: [  0.5000000000000000,  0.6313759300000000,  0.7500000000000000 ]
  mass: 196.966569
- symbol: Au # 53
  coordinates: [  0.0000000000000000,  0.1313759300000000,  0.7500000000000000 ]
  mass: 196.966569
- symbol: Au # 54
  coordinates: [  0.0000000000000000,  0.8686240700000000,  0.7500000000000000 ]
  mass: 196.966569
- symbol: Au # 55
  coordinates: [  0.0000000000000000,  0.8686240700000000,  0.2500000000000000 ]
  mass: 196.966569
- symbol: Au # 56
  coordinates: [  0.0000000000000000,  0.1313759300000000,  0.2500000000000000 ]
  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.

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