Materials id 15577 / Pr4Ga2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-15577-band.png

Phonon DOS

../../_images/mp-15577-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15577-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8240501599999996,     0.0000000000000000,     0.0010631800000000 ] # a
- [     0.0000000000000000,    11.0446496199999995,     0.0000000000000000 ] # b
- [    -3.7960795400000000,     0.0000000000000000,    10.8925155999999994 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5698286400000000,  0.4898568300000000,  0.8992308400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4301713600000000,  0.9898568300000000,  0.6007691600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4301713600000000,  0.5101431700000000,  0.1007691600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5698286400000000,  0.0101431700000000,  0.3992308400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0764293100000000,  0.5052574800000000,  0.8953836800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9235706900000000,  0.0052574800000000,  0.6046163200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9235706900000000,  0.4947425200000000,  0.1046163200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0764293100000000,  0.9947425200000000,  0.3953836800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7050772900000000,  0.4667324300000000,  0.6804385700000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2949227100000000,  0.9667324300000000,  0.8195614300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2949227100000000,  0.5332675700000000,  0.3195614300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7050772900000000,  0.0332675700000000,  0.1804385700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6394820200000000,  0.2722339400000000,  0.4597377400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3605179800000000,  0.7722339400000000,  0.0402622600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2228706200000000,  0.4679936400000000,  0.6753926900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3605179800000000,  0.7277660600000000,  0.5402622600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4317072700000000,  0.2493022700000000,  0.6121318700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5682927300000000,  0.7493022700000000,  0.8878681300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5682927300000000,  0.7506977300000000,  0.3878681300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4317072700000000,  0.2506977300000000,  0.1121318700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0724062800000000,  0.2674881700000000,  0.4747972900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9275937200000000,  0.7674881700000000,  0.0252027100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9275937200000000,  0.7325118300000000,  0.5252027100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0724062800000000,  0.2325118300000000,  0.9747972900000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7838840300000000,  0.2211860500000000,  0.7488543800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2161159700000000,  0.7211860500000000,  0.7511456200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2161159700000000,  0.7788139500000000,  0.2511456200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7838840300000000,  0.2788139500000000,  0.2488543800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2348485800000000,  0.2220089700000000,  0.7678284700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7651514200000000,  0.7220089700000000,  0.7321715300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7651514200000000,  0.7779910300000000,  0.2321715300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2348485800000000,  0.2779910300000000,  0.2678284700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2228706200000000,  0.0320063600000000,  0.1753926900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7771293800000000,  0.5320063600000000,  0.3246073100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7771293800000000,  0.9679936400000000,  0.8246073100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6394820200000000,  0.2277660600000000,  0.9597377400000000 ]
  mass: 15.999400
- symbol: Ga # 37
  coordinates: [  0.6549355300000000,  0.3133610900000000,  0.6153105400000000 ]
  mass: 69.723000
- symbol: Ga # 38
  coordinates: [  0.3450644700000000,  0.8133610900000000,  0.8846894600000000 ]
  mass: 69.723000
- symbol: Ga # 39
  coordinates: [  0.3450644700000000,  0.6866389100000000,  0.3846894600000000 ]
  mass: 69.723000
- symbol: Ga # 40
  coordinates: [  0.6549355300000000,  0.1866389100000000,  0.1153105400000000 ]
  mass: 69.723000
- symbol: Ga # 41
  coordinates: [  0.2174541900000000,  0.3101794900000000,  0.6274392900000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.7825458100000000,  0.8101794900000000,  0.8725607100000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.7825458100000000,  0.6898205100000000,  0.3725607100000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.2174541900000000,  0.1898205100000000,  0.1274392900000000 ]
  mass: 69.723000
- symbol: Pr # 45
  coordinates: [  0.8339906600000000,  0.3787117000000000,  0.9105424900000000 ]
  mass: 140.907650
- symbol: Pr # 46
  coordinates: [  0.1660093400000000,  0.8787117000000000,  0.5894575100000000 ]
  mass: 140.907650
- symbol: Pr # 47
  coordinates: [  0.1660093400000000,  0.6212883000000000,  0.0894575100000000 ]
  mass: 140.907650
- symbol: Pr # 48
  coordinates: [  0.8339906600000000,  0.1212883000000000,  0.4105424900000000 ]
  mass: 140.907650
- symbol: Pr # 49
  coordinates: [  0.3329180700000000,  0.3783873600000000,  0.9266412700000000 ]
  mass: 140.907650
- symbol: Pr # 50
  coordinates: [  0.6670819300000000,  0.8783873600000000,  0.5733587300000000 ]
  mass: 140.907650
- symbol: Pr # 51
  coordinates: [  0.6670819300000000,  0.6216126400000000,  0.0733587300000000 ]
  mass: 140.907650
- symbol: Pr # 52
  coordinates: [  0.3329180700000000,  0.1216126400000000,  0.4266412700000000 ]
  mass: 140.907650
- symbol: Pr # 53
  coordinates: [  0.0244790200000000,  0.4130131100000000,  0.3071090300000000 ]
  mass: 140.907650
- symbol: Pr # 54
  coordinates: [  0.9755209800000000,  0.9130131100000000,  0.1928909700000000 ]
  mass: 140.907650
- symbol: Pr # 55
  coordinates: [  0.9755209800000000,  0.5869868900000000,  0.6928909700000000 ]
  mass: 140.907650
- symbol: Pr # 56
  coordinates: [  0.0244790200000000,  0.0869868900000000,  0.8071090300000000 ]
  mass: 140.907650
- symbol: Pr # 57
  coordinates: [  0.5209454000000000,  0.3965279000000000,  0.2823269000000000 ]
  mass: 140.907650
- symbol: Pr # 58
  coordinates: [  0.4790546000000000,  0.8965279000000000,  0.2176731000000000 ]
  mass: 140.907650
- symbol: Pr # 59
  coordinates: [  0.4790546000000000,  0.6034721000000000,  0.7176731000000000 ]
  mass: 140.907650
- symbol: Pr # 60
  coordinates: [  0.5209454000000000,  0.1034721000000000,  0.7823269000000000 ]
  mass: 140.907650
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

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