Materials id 11673 / Sc2(SeO4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-11673-band.png

Phonon DOS

../../_images/mp-11673-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-11673-tprops.png

POSCAR.yaml

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

lattice:
- [     8.9341341500000002,     0.0000000000000000,     0.0186055200000000 ] # a
- [     0.0000000000000000,     9.2368802500000005,     0.0000000000000000 ] # b
- [    -8.7374421899999994,     0.0000000000000000,    12.5042324300000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9854138800000000,  0.6238596500000000,  0.5762142600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0145861200000000,  0.1238596500000000,  0.9237857400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0145861200000000,  0.3761403500000000,  0.4237857400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9854138800000000,  0.8761403500000000,  0.0762142600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8749075400000000,  0.3704060100000000,  0.9342437500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1250924600000000,  0.8704060100000000,  0.5657562500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1250924600000000,  0.6295939900000000,  0.0657562500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8749075400000000,  0.1295939900000000,  0.4342437500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7600315900000000,  0.6678508600000000,  0.9429061000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2399684100000000,  0.1678508600000000,  0.5570939000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2399684100000000,  0.3321491400000000,  0.0570939000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7600315900000000,  0.8321491400000000,  0.4429061000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9659964900000000,  0.8121726900000000,  0.8942778500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0340035100000000,  0.3121726900000000,  0.6057221500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0340035100000000,  0.1878273100000000,  0.1057221500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9659964900000000,  0.6878273100000000,  0.3942778500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3951363800000000,  0.9988195100000000,  0.7592501699999999 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3185346100000000,  0.5765947000000000,  0.5454918300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6814653899999999,  0.4234053000000000,  0.4545081700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3185346100000000,  0.9234053000000000,  0.0454918300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3898405300000000,  0.9180197200000000,  0.3182913400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6101594700000000,  0.4180197200000000,  0.1817086600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6101594700000000,  0.0819802800000000,  0.6817086600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3898405300000000,  0.5819802800000000,  0.8182913400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3390593300000000,  0.9116636900000000,  0.4765374300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6609406700000000,  0.4116636900000000,  0.0234625700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6609406700000000,  0.0883363100000000,  0.5234625700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3390593300000000,  0.5883363100000000,  0.9765374300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2026168300000000,  0.7017219099999999,  0.3262498300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7973831700000000,  0.2017219100000000,  0.1737501700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7973831700000000,  0.2982780900000000,  0.6737501700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2026168300000000,  0.7982780900000001,  0.8262498300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9432723400000000,  0.4749045000000000,  0.2240963300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0567276600000000,  0.9749045000000000,  0.2759036700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0567276600000000,  0.5250955000000000,  0.7759036700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9432723400000000,  0.0250955000000000,  0.7240963300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3334031800000000,  0.3946017900000000,  0.3993548200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6665968200000000,  0.8946017900000000,  0.1006451800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6665968200000000,  0.6053982100000000,  0.6006451800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3334031800000000,  0.1053982100000000,  0.8993548200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4631036500000000,  0.2176326500000000,  0.3149705800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5368963500000000,  0.7176326500000000,  0.1850294200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5368963500000000,  0.7823673500000000,  0.6850294200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4631036500000000,  0.2823673500000000,  0.8149705800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3951363800000000,  0.5011804900000000,  0.2592501700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6048636200000000,  0.0011804900000000,  0.2407498300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6048636200000000,  0.4988195100000000,  0.7407498300000001 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6814653899999999,  0.0765947000000000,  0.9545081700000000 ]
  mass: 15.999400
- symbol: Sc # 49
  coordinates: [  0.8678281799999999,  0.4682800500000000,  0.6151272800000001 ]
  mass: 44.955912
- symbol: Sc # 50
  coordinates: [  0.1321718200000000,  0.9682800499999999,  0.8848727199999999 ]
  mass: 44.955912
- symbol: Sc # 51
  coordinates: [  0.1321718200000000,  0.5317199500000001,  0.3848727200000000 ]
  mass: 44.955912
- symbol: Sc # 52
  coordinates: [  0.8678281799999999,  0.0317199500000000,  0.1151272800000000 ]
  mass: 44.955912
- symbol: Sc # 53
  coordinates: [  0.3684835500000000,  0.9668251200000000,  0.6169432400000000 ]
  mass: 44.955912
- symbol: Sc # 54
  coordinates: [  0.6315164500000000,  0.4668251200000000,  0.8830567600000000 ]
  mass: 44.955912
- symbol: Sc # 55
  coordinates: [  0.6315164500000000,  0.0331748800000000,  0.3830567600000000 ]
  mass: 44.955912
- symbol: Sc # 56
  coordinates: [  0.3684835500000000,  0.5331748800000000,  0.1169432400000000 ]
  mass: 44.955912
- symbol: Se # 57
  coordinates: [  0.9589327700000000,  0.7471503100000000,  0.9932061500000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.0410672300000000,  0.2471503100000000,  0.5067938500000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.0410672300000000,  0.2528496900000000,  0.0067938500000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.9589327700000000,  0.7528496900000000,  0.4932061500000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.4677620200000000,  0.1165047800000000,  0.8570237400000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.5322379800000000,  0.6165047800000000,  0.6429762600000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.5322379800000000,  0.8834952200000000,  0.1429762600000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.4677620200000000,  0.3834952200000000,  0.3570237400000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.2450699400000000,  0.6227591099999999,  0.8488844600000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.7549300600000000,  0.1227591100000000,  0.6511155400000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.7549300600000000,  0.3772408900000000,  0.1511155400000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.2450699400000000,  0.8772408900000001,  0.3488844600000000 ]
  mass: 78.960000
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
- 67
- 68

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