Materials id 15077 / Ag7AsS6 / P2_13 (198)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: P2_13 (198) / P 2ac 2ab 3
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-15077-20180417.tar.lzma <./mp-15077-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-15077/ `_
Phonon band structure
----------------------
.. image:: mp-15077-band.png
Phonon DOS
-----------
.. image:: mp-15077-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-15077-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 10.3056305300000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.3056305300000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.3056305300000002 ] # c
points:
- symbol: S # 1
coordinates: [ 0.8696847599999999, 0.6236146299999999, 0.1146174100000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.3696847600000000, 0.8763853700000001, 0.8853825900000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.1303152400000000, 0.1236146300000000, 0.3853825900000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.8763853700000001, 0.8853825900000000, 0.3696847600000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.3853825900000000, 0.1303152400000000, 0.1236146300000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.8853825900000000, 0.3696847600000000, 0.8763853700000001 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.6236146299999999, 0.1146174100000000, 0.8696847599999999 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.1146174100000000, 0.8696847599999999, 0.6236146299999999 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.1236146300000000, 0.3853825900000000, 0.1303152400000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.3763853700000000, 0.6146174100000000, 0.6303152400000001 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.6146174100000000, 0.6303152400000001, 0.3763853700000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.6303152400000001, 0.3763853700000000, 0.6146174100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.2288751800000000, 0.2711248200000000, 0.7288751800000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.0371345400000000, 0.0371345400000000, 0.0371345400000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.2711248200000000, 0.7288751800000000, 0.2288751800000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.7711248200000000, 0.7711248200000000, 0.7711248200000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.6223021000000000, 0.8776979000000000, 0.1223021000000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.8776979000000000, 0.1223021000000000, 0.6223021000000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.1223021000000000, 0.6223021000000000, 0.8776979000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.3776979000000000, 0.3776979000000000, 0.3776979000000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.9628654600000000, 0.5371345400000000, 0.4628654600000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.5371345400000000, 0.4628654600000000, 0.9628654600000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.4628654600000000, 0.9628654600000000, 0.5371345400000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.7288751800000000, 0.2288751800000000, 0.2711248200000000 ]
mass: 32.065000
- symbol: As # 25
coordinates: [ 0.4988716900000000, 0.0011283100000000, 0.9988716900000000 ]
mass: 74.921600
- symbol: As # 26
coordinates: [ 0.0011283100000000, 0.9988716900000000, 0.4988716900000000 ]
mass: 74.921600
- symbol: As # 27
coordinates: [ 0.9988716900000000, 0.4988716900000000, 0.0011283100000000 ]
mass: 74.921600
- symbol: As # 28
coordinates: [ 0.5011283100000000, 0.5011283100000000, 0.5011283100000000 ]
mass: 74.921600
- symbol: Ag # 29
coordinates: [ 0.6522845800000000, 0.6748252200000000, 0.9860227200000000 ]
mass: 107.868200
- symbol: Ag # 30
coordinates: [ 0.1522845800000000, 0.8251747800000000, 0.0139772800000000 ]
mass: 107.868200
- symbol: Ag # 31
coordinates: [ 0.3477154200000000, 0.1748252200000000, 0.5139772800000000 ]
mass: 107.868200
- symbol: Ag # 32
coordinates: [ 0.8251747800000000, 0.0139772800000000, 0.1522845800000000 ]
mass: 107.868200
- symbol: Ag # 33
coordinates: [ 0.5139772800000000, 0.3477154200000000, 0.1748252200000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.0139772800000000, 0.1522845800000000, 0.8251747800000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.6748252200000000, 0.9860227200000000, 0.6522845800000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.9860227200000000, 0.6522845800000000, 0.6748252200000000 ]
mass: 107.868200
- symbol: Ag # 37
coordinates: [ 0.1748252200000000, 0.5139772800000000, 0.3477154200000000 ]
mass: 107.868200
- symbol: Ag # 38
coordinates: [ 0.3251747800000000, 0.4860227200000000, 0.8477154200000000 ]
mass: 107.868200
- symbol: Ag # 39
coordinates: [ 0.4860227200000000, 0.8477154200000000, 0.3251747800000000 ]
mass: 107.868200
- symbol: Ag # 40
coordinates: [ 0.8477154200000000, 0.3251747800000000, 0.4860227200000000 ]
mass: 107.868200
- symbol: Ag # 41
coordinates: [ 0.7588752200000000, 0.4688990800000000, 0.2595677200000000 ]
mass: 107.868200
- symbol: Ag # 42
coordinates: [ 0.2588752200000000, 0.0311009200000000, 0.7404322800000001 ]
mass: 107.868200
- symbol: Ag # 43
coordinates: [ 0.2411247800000000, 0.9688990800000000, 0.2404322800000000 ]
mass: 107.868200
- symbol: Ag # 44
coordinates: [ 0.0311009200000000, 0.7404322800000001, 0.2588752200000000 ]
mass: 107.868200
- symbol: Ag # 45
coordinates: [ 0.2404322800000000, 0.2411247800000000, 0.9688990800000000 ]
mass: 107.868200
- symbol: Ag # 46
coordinates: [ 0.7404322800000001, 0.2588752200000000, 0.0311009200000000 ]
mass: 107.868200
- symbol: Ag # 47
coordinates: [ 0.4688990800000000, 0.2595677200000000, 0.7588752200000000 ]
mass: 107.868200
- symbol: Ag # 48
coordinates: [ 0.2595677200000000, 0.7588752200000000, 0.4688990800000000 ]
mass: 107.868200
- symbol: Ag # 49
coordinates: [ 0.9688990800000000, 0.2404322800000000, 0.2411247800000000 ]
mass: 107.868200
- symbol: Ag # 50
coordinates: [ 0.5311009200000000, 0.7595677199999999, 0.7411247800000000 ]
mass: 107.868200
- symbol: Ag # 51
coordinates: [ 0.7595677199999999, 0.7411247800000000, 0.5311009200000000 ]
mass: 107.868200
- symbol: Ag # 52
coordinates: [ 0.7411247800000000, 0.5311009200000000, 0.7595677199999999 ]
mass: 107.868200
- symbol: Ag # 53
coordinates: [ 0.0956788000000000, 0.4043212000000000, 0.5956788000000000 ]
mass: 107.868200
- symbol: Ag # 54
coordinates: [ 0.4043212000000000, 0.5956788000000000, 0.0956788000000000 ]
mass: 107.868200
- symbol: Ag # 55
coordinates: [ 0.5956788000000000, 0.0956788000000000, 0.4043212000000000 ]
mass: 107.868200
- symbol: Ag # 56
coordinates: [ 0.9043212000000000, 0.9043212000000000, 0.9043212000000000 ]
mass: 107.868200
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
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