Materials id 555073 / La3As2ClO7 / P4_2/mnm (136)

Phonon band structure

../../_images/mp-555073-band.png

Phonon DOS

../../_images/mp-555073-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555073-tprops.png

POSCAR.yaml

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

lattice:
- [    12.9446633500000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.9446633500000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.5428699100000003 ] # c
points:
- symbol: La # 1
  coordinates: [  0.7322259700000000,  0.7322259700000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.0520293600000000,  0.3631591200000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.2322259700000000,  0.7677740300000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.7677740300000000,  0.2322259700000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.6368408800000001,  0.9479706400000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.5520293600000000,  0.1368408800000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.2677740300000000,  0.2677740300000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 8
  coordinates: [  0.8631591199999999,  0.4479706400000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 9
  coordinates: [  0.3631591200000000,  0.0520293600000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 10
  coordinates: [  0.9479706400000000,  0.6368408800000001,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 11
  coordinates: [  0.1368408800000000,  0.5520293600000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 12
  coordinates: [  0.4479706400000000,  0.8631591199999999,  0.0000000000000000 ]
  mass: 138.905470
- symbol: As # 13
  coordinates: [  0.2089564400000000,  0.9788614200000000,  0.0000000000000000 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.7089564400000000,  0.5211385800000000,  0.5000000000000000 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.4788614200000000,  0.2910435600000000,  0.5000000000000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.0211385800000000,  0.7910435600000000,  0.0000000000000000 ]
  mass: 74.921600
- symbol: As # 17
  coordinates: [  0.7910435600000000,  0.0211385800000000,  0.0000000000000000 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.5211385800000000,  0.7089564400000000,  0.5000000000000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.9788614200000000,  0.2089564400000000,  0.0000000000000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.2910435600000000,  0.4788614200000000,  0.5000000000000000 ]
  mass: 74.921600
- symbol: Cl # 21
  coordinates: [  0.1674988600000000,  0.1674988600000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.3325011400000000,  0.6674988600000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.8325011400000000,  0.8325011400000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.6674988600000000,  0.3325011400000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: O  # 25
  coordinates: [  0.5862023000000000,  0.7772180700000000,  0.2613781800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9128339500000000,  0.7086943900000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4137977000000000,  0.2227819300000000,  0.7386218200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7913056100000000,  0.4128339500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5862023000000000,  0.7772180700000000,  0.7386218200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0871660500000000,  0.2913056100000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7772180700000000,  0.5862023000000000,  0.7386218200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9137977000000000,  0.2772180700000000,  0.2386218200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0862023000000000,  0.7227819300000000,  0.7613781800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7227819300000000,  0.0862023000000000,  0.2386218200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2227819300000000,  0.4137977000000000,  0.2613781800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7772180700000000,  0.5862023000000000,  0.2613781800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0862023000000000,  0.7227819300000000,  0.2386218200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4137977000000000,  0.2227819300000000,  0.2613781800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2772180700000000,  0.9137977000000000,  0.2386218200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4128339500000000,  0.7913056100000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2086943900000000,  0.5871660500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9137977000000000,  0.2772180700000000,  0.7613781800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7227819300000000,  0.0862023000000000,  0.7613781800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2227819300000000,  0.4137977000000000,  0.7386218200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5871660500000000,  0.2086943900000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2772180700000000,  0.9137977000000000,  0.7613781800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7086943900000000,  0.9128339500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.2913056100000000,  0.0871660500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 15.999400
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