Materials id 5909 / Zn2GeO4 / R-3 (148)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: R-3 (148) / -R 3
- Number of formula units (Z): 18
- Phonon raw data: :download:`mp-5909-20180417.tar.lzma <./mp-5909-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-5909/ `_
Phonon band structure
----------------------
.. image:: mp-5909-band.png
Phonon DOS
-----------
.. image:: mp-5909-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-5909-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
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- [ -7.1385880500000001, 12.3643972400000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.5227771899999993 ] # c
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- symbol: Zn # 73
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- symbol: Zn # 80
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- symbol: Zn # 82
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- symbol: Zn # 89
coordinates: [ 0.4764746400000000, 0.3550802800000000, 0.2490433900000000 ]
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coordinates: [ 0.8568587000000000, 0.3115863900000000, 0.4176232800000000 ]
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- symbol: Zn # 99
coordinates: [ 0.4547276900000000, 0.1431413000000000, 0.4176232800000000 ]
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- symbol: Zn # 100
coordinates: [ 0.3115863900000000, 0.4547276900000000, 0.5823767200000000 ]
mass: 65.409000
- symbol: Zn # 101
coordinates: [ 0.1431413000000000, 0.6884136100000000, 0.5823767200000000 ]
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coordinates: [ 0.2154404600000000, 0.1905433500000000, 0.5828804700000000 ]
mass: 65.409000
- symbol: Ge # 109
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mass: 72.640000
- symbol: Ge # 126
coordinates: [ 0.2145866400000000, 0.1945167700000000, 0.2501727100000000 ]
mass: 72.640000
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
Citation
-----------
.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath
..
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
:ref:`crystal_structure_and_citation`.
License
--------------
The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license