R-3 (148)¶

Date page updated: 2018-4-17
Space group type: R-3 (148) / -R 3
Number of formula units (Z): 6
Phonon raw data: mp-13840-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-13840/

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:
- [     9.3486594899999993,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -4.6743297600000000,     8.0961766100000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.8410725899999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.8419986699999999,  0.8139218499999999,  0.6214952800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1860781500000000,  0.0280768200000000,  0.6214952800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9719231800000000,  0.1580013300000000,  0.6214952800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1580013300000000,  0.1860781500000000,  0.3785047200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8139218499999999,  0.9719231800000000,  0.3785047200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.0280768200000000,  0.8419986699999999,  0.3785047200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4830682300000000,  0.1226651100000000,  0.4299288800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8773348900000000,  0.3604031200000000,  0.4299288800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3604031200000000,  0.4830682300000000,  0.5700711200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1226651100000000,  0.6395968800000000,  0.5700711200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5169317700000000,  0.8773348900000000,  0.5700711200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6395968800000000,  0.5169317700000000,  0.4299288800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5086653400000000,  0.1472551900000000,  0.9548286100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8527448100000000,  0.3614101500000000,  0.9548286100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6385898500000000,  0.4913346600000000,  0.9548286100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8246679900000000,  0.5194114800000000,  0.7118380500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4805885200000000,  0.3052565100000000,  0.7118380500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6947434900000000,  0.1753320100000000,  0.7118380500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1497348900000000,  0.4559984400000000,  0.7632622200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5440015600000000,  0.6937364499999999,  0.7632622200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0270697800000000,  0.8164015600000000,  0.9034044500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7893317800000000,  0.9729302200000000,  0.9034044500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1835984400000000,  0.2106682200000000,  0.9034044500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3062635500000000,  0.8502651100000000,  0.7632622200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1753320100000000,  0.4805885200000000,  0.2881619500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5194114800000000,  0.6947434900000000,  0.2881619500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3052565100000000,  0.8246679900000000,  0.2881619500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4913346600000000,  0.8527448100000000,  0.0451713900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1472551900000000,  0.6385898500000000,  0.0451713900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3614101500000000,  0.5086653400000000,  0.0451713900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8164015600000000,  0.7893317800000000,  0.0965955500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2106682200000000,  0.0270697800000000,  0.0965955500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6937364499999999,  0.1497348900000000,  0.2367377800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4559984400000000,  0.3062635500000000,  0.2367377800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8502651100000000,  0.5440015600000000,  0.2367377800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9729302200000000,  0.1835984400000000,  0.0965955500000000 ]
  mass: 15.999400
- symbol: Sc # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 44.955912
- symbol: Sc # 38
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 44.955912
- symbol: Sc # 39
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 44.955912
- symbol: Sc # 40
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 44.955912
- symbol: Sc # 41
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 44.955912
- symbol: Sc # 42
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 44.955912
- symbol: Ho # 43
  coordinates: [  0.2256911500000000,  0.2669250400000000,  0.7057586800000000 ]
  mass: 164.930320
- symbol: Ho # 44
  coordinates: [  0.7330749600000001,  0.9587661100000000,  0.7057586800000000 ]
  mass: 164.930320
- symbol: Ho # 45
  coordinates: [  0.0412338900000000,  0.7743088500000000,  0.7057586800000000 ]
  mass: 164.930320
- symbol: Ho # 46
  coordinates: [  0.7743088500000000,  0.7330749600000001,  0.2942413200000000 ]
  mass: 164.930320
- symbol: Ho # 47
  coordinates: [  0.2669250400000000,  0.0412338900000000,  0.2942413200000000 ]
  mass: 164.930320
- symbol: Ho # 48
  coordinates: [  0.9587661100000000,  0.2256911500000000,  0.2942413200000000 ]
  mass: 164.930320
- symbol: Ho # 49
  coordinates: [  0.8923578200000000,  0.6002583700000000,  0.0390920200000000 ]
  mass: 164.930320
- symbol: Ho # 50
  coordinates: [  0.3997416300000000,  0.2920994500000000,  0.0390920200000000 ]
  mass: 164.930320
- symbol: Ho # 51
  coordinates: [  0.7079005500000000,  0.1076421800000000,  0.0390920200000000 ]
  mass: 164.930320
- symbol: Ho # 52
  coordinates: [  0.4409755100000000,  0.0664082900000000,  0.6275746500000000 ]
  mass: 164.930320
- symbol: Ho # 53
  coordinates: [  0.9335917100000000,  0.3745672200000000,  0.6275746500000000 ]
  mass: 164.930320
- symbol: Ho # 54
  coordinates: [  0.6254327800000000,  0.5590244900000000,  0.6275746500000000 ]
  mass: 164.930320
- symbol: Ho # 55
  coordinates: [  0.5590244900000000,  0.9335917100000000,  0.3724253500000000 ]
  mass: 164.930320
- symbol: Ho # 56
  coordinates: [  0.0664082900000000,  0.6254327800000000,  0.3724253500000000 ]
  mass: 164.930320
- symbol: Ho # 57
  coordinates: [  0.3745672200000000,  0.4409755100000000,  0.3724253500000000 ]
  mass: 164.930320
- symbol: Ho # 58
  coordinates: [  0.1076421800000000,  0.3997416300000000,  0.9609079800000000 ]
  mass: 164.930320
- symbol: Ho # 59
  coordinates: [  0.6002583700000000,  0.7079005500000000,  0.9609079800000000 ]
  mass: 164.930320
- symbol: Ho # 60
  coordinates: [  0.2920994500000000,  0.8923578200000000,  0.9609079800000000 ]
  mass: 164.930320
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.