Materials id 568606 / CsErTa6Cl18 / P-31c (163)

Phonon band structure

../../_images/mp-568606-band.png

Phonon DOS

../../_images/mp-568606-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568606-tprops.png

POSCAR.yaml

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

lattice:
- [     9.1912705700000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.5956352799999998,     7.9598738000000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    17.1008287800000005 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Er # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7500000000000000 ]
  mass: 167.259000
- symbol: Er # 4
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2500000000000000 ]
  mass: 167.259000
- symbol: Ta # 5
  coordinates: [  0.0412185500000000,  0.1966139200000000,  0.0680941500000000 ]
  mass: 180.947880
- symbol: Ta # 6
  coordinates: [  0.1553953600000000,  0.9587814500000000,  0.0680941500000000 ]
  mass: 180.947880
- symbol: Ta # 7
  coordinates: [  0.8033860800000000,  0.9587814500000000,  0.4319058500000000 ]
  mass: 180.947880
- symbol: Ta # 8
  coordinates: [  0.8446046400000000,  0.0412185500000000,  0.9319058500000000 ]
  mass: 180.947880
- symbol: Ta # 9
  coordinates: [  0.8446046400000000,  0.8033860800000000,  0.5680941500000000 ]
  mass: 180.947880
- symbol: Ta # 10
  coordinates: [  0.1966139200000000,  0.0412185500000000,  0.5680941500000000 ]
  mass: 180.947880
- symbol: Ta # 11
  coordinates: [  0.9587814500000000,  0.1553953600000000,  0.5680941500000000 ]
  mass: 180.947880
- symbol: Ta # 12
  coordinates: [  0.0412185500000000,  0.8446046400000000,  0.4319058500000000 ]
  mass: 180.947880
- symbol: Ta # 13
  coordinates: [  0.1553953600000000,  0.1966139200000000,  0.4319058500000000 ]
  mass: 180.947880
- symbol: Ta # 14
  coordinates: [  0.1966139200000000,  0.1553953600000000,  0.9319058500000000 ]
  mass: 180.947880
- symbol: Ta # 15
  coordinates: [  0.8033860800000000,  0.8446046400000000,  0.0680941500000000 ]
  mass: 180.947880
- symbol: Ta # 16
  coordinates: [  0.9587814500000000,  0.8033860800000000,  0.9319058500000000 ]
  mass: 180.947880
- symbol: Cl # 17
  coordinates: [  0.1880107600000000,  0.9514559200000000,  0.8382956000000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.8611124200000000,  0.5798746100000000,  0.4990746000000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.2365548300000000,  0.1880107600000000,  0.1617044000000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.7187621800000000,  0.5798746100000000,  0.0009254000000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.1880107600000000,  0.2365548300000000,  0.6617044000000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.2812378200000000,  0.8611124200000000,  0.5009254000000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.7187621800000000,  0.1388875800000000,  0.4990746000000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.3591753500000000,  0.9108845300000000,  0.1614363800000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.1388875800000000,  0.4201253900000000,  0.5009254000000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.6408246500000000,  0.0891154700000000,  0.8385636200000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.4482908200000000,  0.3591753500000000,  0.8385636200000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.8119892399999999,  0.0485440800000000,  0.1617044000000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.5798746100000000,  0.8611124200000000,  0.9990746000000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.0891154700000000,  0.6408246500000000,  0.3385636200000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1388875800000000,  0.7187621800000000,  0.9990746000000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.4201253900000000,  0.2812378200000000,  0.4990746000000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.0485440800000000,  0.2365548300000000,  0.8382956000000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.2812378200000000,  0.4201253900000000,  0.9990746000000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.8119892399999999,  0.7634451700000000,  0.3382956000000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.9514559200000000,  0.1880107600000000,  0.3382956000000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.3591753500000000,  0.4482908200000000,  0.3385636200000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.7634451700000000,  0.9514559200000000,  0.6617044000000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.5517091800000000,  0.9108845300000000,  0.3385636200000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.9514559200000000,  0.7634451700000000,  0.1617044000000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.4201253900000000,  0.1388875800000000,  0.0009254000000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.0485440800000000,  0.8119892399999999,  0.6617044000000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.5517091800000000,  0.6408246500000000,  0.1614363800000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.9108845300000000,  0.3591753500000000,  0.6614363800000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.6408246500000000,  0.5517091800000000,  0.6614363800000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.4482908200000000,  0.0891154700000000,  0.6614363800000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.2365548300000000,  0.0485440800000000,  0.3382956000000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.9108845300000000,  0.5517091800000000,  0.8385636200000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.5798746100000000,  0.7187621800000000,  0.5009254000000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.8611124200000000,  0.2812378200000000,  0.0009254000000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.7634451700000000,  0.8119892399999999,  0.8382956000000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.0891154700000000,  0.4482908200000000,  0.1614363800000000 ]
  mass: 35.453000
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

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