P6_3mc (186)¶

Date page updated: 2018-4-17
Space group type: P6_3mc (186) / P 6c -2c
Number of formula units (Z): 4
Phonon raw data: mp-555932-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-555932/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [     8.0741238299999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -4.0370619100000003,     6.9923963499999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.1874694899999998 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.2590248400000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4969963700000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.7590248400000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9969963700000000 ]
  mass: 85.467800
- symbol: Er # 5
  coordinates: [  0.5059437900000000,  0.0118875800000000,  0.5131684700000000 ]
  mass: 167.259000
- symbol: Er # 6
  coordinates: [  0.4940562100000000,  0.9881124200000000,  0.0131684700000000 ]
  mass: 167.259000
- symbol: Er # 7
  coordinates: [  0.4940562100000000,  0.5059437900000000,  0.0131684700000000 ]
  mass: 167.259000
- symbol: Er # 8
  coordinates: [  0.1745572100000000,  0.8254427900000000,  0.2523731500000000 ]
  mass: 167.259000
- symbol: Er # 9
  coordinates: [  0.0118875800000000,  0.5059437900000000,  0.0131684700000000 ]
  mass: 167.259000
- symbol: Er # 10
  coordinates: [  0.8254427900000000,  0.1745572100000000,  0.7523731500000000 ]
  mass: 167.259000
- symbol: Er # 11
  coordinates: [  0.3491144300000000,  0.1745572100000000,  0.7523731500000000 ]
  mass: 167.259000
- symbol: Er # 12
  coordinates: [  0.1745572100000000,  0.3491144300000000,  0.2523731500000000 ]
  mass: 167.259000
- symbol: Er # 13
  coordinates: [  0.9881124200000000,  0.4940562100000000,  0.5131684700000000 ]
  mass: 167.259000
- symbol: Er # 14
  coordinates: [  0.5059437900000000,  0.4940562100000000,  0.5131684700000000 ]
  mass: 167.259000
- symbol: Er # 15
  coordinates: [  0.6508855700000000,  0.8254427900000000,  0.2523731500000000 ]
  mass: 167.259000
- symbol: Er # 16
  coordinates: [  0.8254427900000000,  0.6508855700000000,  0.7523731500000000 ]
  mass: 167.259000
- symbol: F  # 17
  coordinates: [  0.7775071800000000,  0.2224928200000000,  0.0499721800000000 ]
  mass: 18.998403
- symbol: F  # 18
  coordinates: [  0.1101855000000000,  0.2203709900000000,  0.7217208100000000 ]
  mass: 18.998403
- symbol: F  # 19
  coordinates: [  0.3398946200000000,  0.3350988600000000,  0.8826217200000001 ]
  mass: 18.998403
- symbol: F  # 20
  coordinates: [  0.6649011400000000,  0.6601053800000000,  0.8826217200000001 ]
  mass: 18.998403
- symbol: F  # 21
  coordinates: [  0.9591852700000000,  0.4795926400000000,  0.6872501900000000 ]
  mass: 18.998403
- symbol: F  # 22
  coordinates: [  0.2224928200000000,  0.7775071800000000,  0.5499721800000000 ]
  mass: 18.998403
- symbol: F  # 23
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3005821000000000 ]
  mass: 18.998403
- symbol: F  # 24
  coordinates: [  0.0047957700000000,  0.6649011400000000,  0.3826217200000000 ]
  mass: 18.998403
- symbol: F  # 25
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9694453600000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.6601053800000000,  0.9952042300000000,  0.3826217200000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.0047957700000000,  0.3398946200000000,  0.3826217200000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.5204073600000000,  0.0408147300000000,  0.6872501900000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.7775071800000000,  0.5550143500000000,  0.0499721800000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.9952042300000000,  0.3350988600000000,  0.8826217200000001 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.8159445400000001,  0.1840554600000000,  0.5769355300000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.2224928200000000,  0.4449856500000000,  0.5499721800000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.7796290100000000,  0.8898145000000000,  0.7217208100000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.6649011400000000,  0.0047957700000000,  0.8826217200000001 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.5550143500000000,  0.7775071800000000,  0.5499721800000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.1101855000000000,  0.8898145000000000,  0.7217208100000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.1840554600000000,  0.8159445400000001,  0.0769355300000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.8898145000000000,  0.7796290100000000,  0.2217208100000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.5204073600000000,  0.4795926400000000,  0.6872501900000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.2203709900000000,  0.1101855000000000,  0.2217208100000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.1840554600000000,  0.3681109300000000,  0.0769355300000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.3350988600000000,  0.3398946200000000,  0.3826217200000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.4449856500000000,  0.2224928200000000,  0.0499721800000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.6601053800000000,  0.6649011400000000,  0.3826217200000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.4795926400000000,  0.5204073600000000,  0.1872501900000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.0408147300000000,  0.5204073600000000,  0.1872501900000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.3350988600000000,  0.9952042300000000,  0.3826217200000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.8159445400000001,  0.6318890700000001,  0.5769355300000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.4694453600000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.3398946200000000,  0.0047957700000000,  0.8826217200000001 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.9952042300000000,  0.6601053800000000,  0.8826217200000001 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.3681109300000000,  0.1840554600000000,  0.5769355300000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8005821000000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.8898145000000000,  0.1101855000000000,  0.2217208100000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.6318890700000001,  0.8159445400000001,  0.0769355300000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.4795926400000000,  0.9591852700000000,  0.1872501900000000 ]
  mass: 18.998403
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.