Materials id 8975 / Hg3(AsO4)2 / P2_1/c (14)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-8975-20180417.tar.lzma <./mp-8975-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-8975/ `_
Phonon band structure
----------------------
.. image:: mp-8975-band.png
Phonon DOS
-----------
.. image:: mp-8975-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-8975-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 10.0728038000000009, 0.0000000000000000, -0.0301349800000000 ] # a
- [ 0.0000000000000000, 11.7841835800000005, 0.0000000000000000 ] # b
- [ -1.0706902500000000, 0.0000000000000000, 6.4639654799999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3704815200000000, 0.5516890300000000, 0.8773295900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6295184800000000, 0.0516890300000000, 0.6226704100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6295184800000000, 0.4483109700000000, 0.1226704100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3704815200000000, 0.9483109700000000, 0.3773295900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4130518500000000, 0.5579787899999999, 0.3184092700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5869481500000000, 0.0579787900000000, 0.1815907300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5869481500000000, 0.4420212100000000, 0.6815907300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4130518500000000, 0.9420212100000001, 0.8184092700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.2837031200000000, 0.7296461700000000, 0.1270517100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7162968800000000, 0.2296461700000000, 0.3729482900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7162968800000000, 0.2703538300000000, 0.8729482900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2837031200000000, 0.7703538300000000, 0.6270517100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5498072800000000, 0.7066537700000000, 0.0799809000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4501927200000000, 0.2066537700000000, 0.4200191000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4501927200000000, 0.2933462300000000, 0.9200191000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5498072800000000, 0.7933462300000000, 0.5799809000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9813194900000000, 0.1893265700000000, 0.8210852199999999 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0186805100000000, 0.6893265700000000, 0.6789147800000001 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0186805100000000, 0.8106734300000000, 0.1789147800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9813194900000000, 0.3106734300000000, 0.3210852200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0460257400000000, 0.5364884300000000, 0.2307079500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9539742600000000, 0.0364884300000000, 0.2692920500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9539742600000000, 0.4635115700000000, 0.7692920500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0460257400000000, 0.9635115700000000, 0.7307079500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2240612700000000, 0.4179255500000000, 0.5173669800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7759387300000000, 0.9179255500000000, 0.9826330200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7759387300000000, 0.5820744500000000, 0.4826330200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2240612700000000, 0.0820744500000000, 0.0173669800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2056762100000000, 0.3501461900000000, 0.1319185000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7943237900000000, 0.8501461900000000, 0.3680815000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7943237900000000, 0.6498538100000000, 0.8680815000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2056762100000000, 0.1498538100000000, 0.6319185000000000 ]
mass: 15.999400
- symbol: As # 33
coordinates: [ 0.4038531000000000, 0.6316472600000000, 0.0902871300000000 ]
mass: 74.921600
- symbol: As # 34
coordinates: [ 0.5961469000000000, 0.1316472600000000, 0.4097128700000000 ]
mass: 74.921600
- symbol: As # 35
coordinates: [ 0.5961469000000000, 0.3683527400000000, 0.9097128700000000 ]
mass: 74.921600
- symbol: As # 36
coordinates: [ 0.4038531000000000, 0.8683527400000000, 0.5902871300000000 ]
mass: 74.921600
- symbol: As # 37
coordinates: [ 0.1045843000000000, 0.0976885500000000, 0.7988275800000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.8954157000000000, 0.5976885500000000, 0.7011724200000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.8954157000000000, 0.9023114500000000, 0.2011724200000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.1045843000000000, 0.4023114500000000, 0.2988275800000000 ]
mass: 74.921600
- symbol: Hg # 41
coordinates: [ 0.1604602900000000, 0.8323943600000000, 0.9066683900000000 ]
mass: 200.590000
- symbol: Hg # 42
coordinates: [ 0.8395397100000001, 0.3323943600000000, 0.5933316100000000 ]
mass: 200.590000
- symbol: Hg # 43
coordinates: [ 0.8395397100000001, 0.1676056400000000, 0.0933316100000000 ]
mass: 200.590000
- symbol: Hg # 44
coordinates: [ 0.1604602900000000, 0.6676056400000000, 0.4066683900000000 ]
mass: 200.590000
- symbol: Hg # 45
coordinates: [ 0.2026188900000000, 0.1079973000000000, 0.3225704800000000 ]
mass: 200.590000
- symbol: Hg # 46
coordinates: [ 0.7973811100000000, 0.6079973000000000, 0.1774295200000000 ]
mass: 200.590000
- symbol: Hg # 47
coordinates: [ 0.7973811100000000, 0.8920027000000000, 0.6774295200000000 ]
mass: 200.590000
- symbol: Hg # 48
coordinates: [ 0.2026188900000000, 0.3920027000000000, 0.8225704800000000 ]
mass: 200.590000
- symbol: Hg # 49
coordinates: [ 0.5465611300000000, 0.8797546100000000, 0.1670562100000000 ]
mass: 200.590000
- symbol: Hg # 50
coordinates: [ 0.4534388700000000, 0.3797546100000000, 0.3329437900000000 ]
mass: 200.590000
- symbol: Hg # 51
coordinates: [ 0.4534388700000000, 0.1202453900000000, 0.8329437900000000 ]
mass: 200.590000
- symbol: Hg # 52
coordinates: [ 0.5465611300000000, 0.6202453900000000, 0.6670562100000000 ]
mass: 200.590000
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
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