Materials id 15003 / Ca3HfSi2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-15003-band.png

Phonon DOS

../../_images/mp-15003-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15003-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3368391900000001,     0.0000000000000000,     0.0030267800000000 ] # a
- [     0.0000000000000000,    10.1255151899999998,     0.0000000000000000 ] # b
- [    -0.2367050500000000,     0.0000000000000000,    10.3657911299999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.6592965400000000,  0.6088919300000000,  0.4837578900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3407034600000000,  0.1088919300000000,  0.0162421100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3407034600000000,  0.3911080700000000,  0.5162421100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6592965400000000,  0.8911080700000000,  0.9837578900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0931441000000000,  0.8884923000000000,  0.0119849300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9068559000000000,  0.3884923000000000,  0.4880150700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9068559000000000,  0.1115077000000000,  0.9880150700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0931441000000000,  0.6115077000000000,  0.5119849300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3788713900000000,  0.8300672000000000,  0.4597250100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6211286100000000,  0.3300672000000000,  0.0402749900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6211286100000000,  0.1699328000000000,  0.5402749900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3788713900000000,  0.6699328000000000,  0.9597250100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3007141300000000,  0.9991296300000000,  0.2620522200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6992858700000000,  0.4991296300000000,  0.2379477800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1444090100000000,  0.1137961800000000,  0.5279445000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6992858700000000,  0.0008703700000000,  0.7379477800000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3547472900000000,  0.7690120100000000,  0.7238136100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6452527100000000,  0.2690120100000000,  0.7761863900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6452527100000000,  0.2309879900000000,  0.2761863900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3547472900000000,  0.7309879900000000,  0.2238136100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1039513300000000,  0.2337169700000000,  0.2395341800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8960486700000000,  0.7337169700000000,  0.2604658200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8960486700000000,  0.7662830300000000,  0.7604658200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1039513300000000,  0.2662830300000000,  0.7395341800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6154021400000000,  0.6065372400000000,  0.7703637200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3845978600000000,  0.1065372400000000,  0.7296362800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3845978600000000,  0.3934627600000000,  0.2296362800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6154021400000000,  0.8934627600000000,  0.2703637200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0847565600000000,  0.9952101100000000,  0.7552132700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9152434400000000,  0.4952101100000000,  0.7447867300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9152434400000000,  0.0047898900000000,  0.2447867300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0847565600000000,  0.5047898900000000,  0.2552132700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1444090100000000,  0.3862038200000000,  0.0279445000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8555909900000001,  0.8862038200000000,  0.4720555000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8555909900000001,  0.6137961800000000,  0.9720555000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3007141300000000,  0.5008703700000000,  0.7620522199999999 ]
  mass: 15.999400
- symbol: Si # 37
  coordinates: [  0.3994263100000000,  0.8631410700000000,  0.3083285400000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.6005736900000000,  0.3631410700000000,  0.1916714600000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.6005736900000000,  0.1368589300000000,  0.6916714600000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.3994263100000000,  0.6368589300000000,  0.8083285400000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.8324499800000000,  0.8766970700000000,  0.3177417400000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.1675500200000000,  0.3766970700000000,  0.1822582600000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.1675500200000000,  0.1233029300000000,  0.6822582600000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.8324499800000000,  0.6233029300000000,  0.8177417400000000 ]
  mass: 28.085500
- symbol: Ca # 45
  coordinates: [  0.6365306400000000,  0.0786515200000000,  0.1104822800000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.3634693600000000,  0.5786515200000000,  0.3895177200000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.3634693600000000,  0.9213484800000000,  0.8895177200000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.6365306400000000,  0.4213484800000000,  0.6104822800000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.1177502400000000,  0.6708771600000000,  0.0878241100000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.8822497600000000,  0.1708771600000000,  0.4121758900000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.8822497600000000,  0.3291228400000000,  0.9121758900000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.1177502400000000,  0.8291228400000000,  0.5878241100000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.6267678100000000,  0.6969040700000000,  0.1000786000000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.3732321900000000,  0.1969040700000000,  0.3999214000000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.3732321900000000,  0.3030959300000000,  0.8999214000000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.6267678100000000,  0.8030959300000000,  0.6000786000000000 ]
  mass: 40.078000
- symbol: Hf # 57
  coordinates: [  0.1210588300000000,  0.4373197400000000,  0.6154428900000000 ]
  mass: 178.490000
- symbol: Hf # 58
  coordinates: [  0.8789411700000000,  0.9373197400000000,  0.8845571100000000 ]
  mass: 178.490000
- symbol: Hf # 59
  coordinates: [  0.8789411700000000,  0.5626802600000000,  0.3845571100000000 ]
  mass: 178.490000
- symbol: Hf # 60
  coordinates: [  0.1210588300000000,  0.0626802600000000,  0.1154428900000000 ]
  mass: 178.490000
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.

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