Materials id 23125 / K3NaFeCl6 / R-3c (167)

Phonon band structure

../../_images/mp-23125-band.png

Phonon DOS

../../_images/mp-23125-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23125-tprops.png

POSCAR.yaml

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

lattice:
- [    11.7319556800000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.8659778400000002,    10.1601716500000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.5698042799999996 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 22.989769
- symbol: Cl # 7
  coordinates: [  0.8370029400000000,  0.3576803300000000,  0.4340895500000000 ]
  mass: 35.453000
- symbol: Cl # 8
  coordinates: [  0.6423196700000000,  0.4793226100000000,  0.4340895500000000 ]
  mass: 35.453000
- symbol: Cl # 9
  coordinates: [  0.5206773900000000,  0.1629970600000000,  0.4340895500000000 ]
  mass: 35.453000
- symbol: Cl # 10
  coordinates: [  0.1459892800000000,  0.9756530000000000,  0.3992437900000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.0243470000000000,  0.1703362700000000,  0.3992437900000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.8296637300000000,  0.8540107200000000,  0.3992437900000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.1703362700000000,  0.1459892800000000,  0.6007562100000000 ]
  mass: 35.453000
- symbol: Cl # 14
  coordinates: [  0.9756530000000000,  0.8296637300000000,  0.6007562100000000 ]
  mass: 35.453000
- symbol: Cl # 15
  coordinates: [  0.8540107200000000,  0.0243470000000000,  0.6007562100000000 ]
  mass: 35.453000
- symbol: Cl # 16
  coordinates: [  0.4793226100000000,  0.8370029400000000,  0.5659104500000000 ]
  mass: 35.453000
- symbol: Cl # 17
  coordinates: [  0.3576803300000000,  0.5206773900000000,  0.5659104500000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.1629970600000000,  0.6423196700000000,  0.5659104500000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.5036696100000000,  0.6910136600000000,  0.7674228800000000 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.3089863400000000,  0.8126559400000000,  0.7674228800000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.1873440600000000,  0.4963303900000000,  0.7674228800000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.8126559400000000,  0.3089863400000000,  0.7325771200000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.6910136600000000,  0.5036696100000000,  0.7325771200000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.4963303900000000,  0.1873440600000000,  0.7325771200000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.8370029400000000,  0.4793226100000000,  0.9340895500000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.6423196700000000,  0.1629970600000000,  0.9340895500000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.5206773900000000,  0.3576803300000000,  0.9340895500000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.1459892800000000,  0.1703362700000000,  0.8992437900000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.0243470000000000,  0.8540107200000000,  0.8992437900000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.8296637300000000,  0.9756530000000000,  0.8992437900000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1703362700000000,  0.0243470000000000,  0.1007562100000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.9756530000000000,  0.1459892800000000,  0.1007562100000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.8540107200000000,  0.8296637300000000,  0.1007562100000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.4793226100000000,  0.6423196700000000,  0.0659104500000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.3576803300000000,  0.8370029400000000,  0.0659104500000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.1629970600000000,  0.5206773900000000,  0.0659104500000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.5036696100000000,  0.8126559400000000,  0.2674228800000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.3089863400000000,  0.4963303900000000,  0.2674228800000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.1873440600000000,  0.6910136600000000,  0.2674228800000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.8126559400000000,  0.5036696100000000,  0.2325771200000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.6910136600000000,  0.1873440600000000,  0.2325771200000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.4963303900000000,  0.3089863400000000,  0.2325771200000000 ]
  mass: 35.453000
- symbol: K  # 43
  coordinates: [  0.3333333300000000,  0.2938730400000000,  0.4166666700000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.7061269600000000,  0.0394602900000000,  0.4166666700000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.9605397100000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.6666666700000000,  0.7061269600000000,  0.5833333300000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.2938730400000000,  0.9605397100000000,  0.5833333300000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.0394602900000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.0000000000000000,  0.6272063700000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.3727936300000000,  0.3727936300000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.6272063700000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.3333333300000000,  0.0394602900000000,  0.9166666700000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.9605397100000000,  0.2938730400000000,  0.9166666700000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.7061269600000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.6666666700000000,  0.9605397100000000,  0.0833333300000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.0394602900000000,  0.7061269600000000,  0.0833333300000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.2938730400000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.0000000000000000,  0.3727936300000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.6272063700000000,  0.6272063700000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.3727936300000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: Fe # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 55.845000
- symbol: Fe # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 55.845000
- symbol: Fe # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 55.845000
- symbol: Fe # 64
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 55.845000
- symbol: Fe # 65
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 55.845000
- symbol: Fe # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 55.845000
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66

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