Materials id 23408 / Tl4Bi2S5 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23408-20180417.tar.lzma <./mp-23408-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23408/ `_
Phonon band structure
----------------------
.. image:: mp-23408-band.png
Phonon DOS
-----------
.. image:: mp-23408-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23408-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 16.7011496199999989, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 4.0790660900000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.0175203800000006 ] # c
points:
- symbol: S # 1
coordinates: [ 0.9291552300000000, 0.2500000000000000, 0.4168259500000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.0708447700000000, 0.7500000000000000, 0.5831740500000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.4291552300000000, 0.2500000000000000, 0.0831740500000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.5708447700000000, 0.7500000000000000, 0.9168259500000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.0574702400000000, 0.7500000000000000, 0.9115328300000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.4425297600000000, 0.2500000000000000, 0.4115328300000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.5574702400000000, 0.7500000000000000, 0.5884671700000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.6865260100000000, 0.2500000000000000, 0.7351869599999999 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.3134739900000000, 0.7500000000000000, 0.2648130400000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.1865260100000000, 0.2500000000000000, 0.7648130400000001 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.8134739900000000, 0.7500000000000000, 0.2351869600000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.9542319500000001, 0.2500000000000000, 0.7457219500000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.0457680500000000, 0.7500000000000000, 0.2542780500000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.4542319500000000, 0.2500000000000000, 0.7542780500000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.5457680499999999, 0.7500000000000000, 0.2457219500000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.8338934700000000, 0.7500000000000000, 0.5997687300000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.1661065300000000, 0.2500000000000000, 0.4002312700000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.9425297600000000, 0.2500000000000000, 0.0884671700000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.6661065300000000, 0.2500000000000000, 0.0997687300000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.3338934700000000, 0.7500000000000000, 0.9002312700000000 ]
mass: 32.065000
- symbol: Tl # 21
coordinates: [ 0.6988798500000000, 0.2500000000000000, 0.9209455400000000 ]
mass: 204.383300
- symbol: Tl # 22
coordinates: [ 0.1988798500000000, 0.2500000000000000, 0.5790544600000000 ]
mass: 204.383300
- symbol: Tl # 23
coordinates: [ 0.3011201500000000, 0.7500000000000000, 0.0790544600000000 ]
mass: 204.383300
- symbol: Tl # 24
coordinates: [ 0.9327632700000000, 0.2500000000000000, 0.9174536700000000 ]
mass: 204.383300
- symbol: Tl # 25
coordinates: [ 0.0672367300000000, 0.7500000000000000, 0.0825463300000000 ]
mass: 204.383300
- symbol: Tl # 26
coordinates: [ 0.4327632700000000, 0.2500000000000000, 0.5825463300000000 ]
mass: 204.383300
- symbol: Tl # 27
coordinates: [ 0.5672367300000000, 0.7500000000000000, 0.4174536700000000 ]
mass: 204.383300
- symbol: Tl # 28
coordinates: [ 0.6803220700000000, 0.2500000000000000, 0.2710151200000000 ]
mass: 204.383300
- symbol: Tl # 29
coordinates: [ 0.3196779300000000, 0.7500000000000000, 0.7289848799999999 ]
mass: 204.383300
- symbol: Tl # 30
coordinates: [ 0.1803220700000000, 0.2500000000000000, 0.2289848800000000 ]
mass: 204.383300
- symbol: Tl # 31
coordinates: [ 0.8196779300000000, 0.7500000000000000, 0.7710151200000001 ]
mass: 204.383300
- symbol: Tl # 32
coordinates: [ 0.6870587300000000, 0.2500000000000000, 0.5654462400000000 ]
mass: 204.383300
- symbol: Tl # 33
coordinates: [ 0.3129412700000000, 0.7500000000000000, 0.4345537600000000 ]
mass: 204.383300
- symbol: Tl # 34
coordinates: [ 0.1870587300000000, 0.2500000000000000, 0.9345537600000000 ]
mass: 204.383300
- symbol: Tl # 35
coordinates: [ 0.8129412700000000, 0.7500000000000000, 0.0654462400000000 ]
mass: 204.383300
- symbol: Tl # 36
coordinates: [ 0.8011201500000000, 0.7500000000000000, 0.4209455400000000 ]
mass: 204.383300
- symbol: Bi # 37
coordinates: [ 0.0744985700000000, 0.7500000000000000, 0.7549558600000000 ]
mass: 208.980400
- symbol: Bi # 38
coordinates: [ 0.9255014300000000, 0.2500000000000000, 0.2450441400000000 ]
mass: 208.980400
- symbol: Bi # 39
coordinates: [ 0.4255014300000000, 0.2500000000000000, 0.2549558600000000 ]
mass: 208.980400
- symbol: Bi # 40
coordinates: [ 0.5744985700000000, 0.7500000000000000, 0.7450441400000000 ]
mass: 208.980400
- symbol: Bi # 41
coordinates: [ 0.9421651599999999, 0.2500000000000000, 0.5877177200000000 ]
mass: 208.980400
- symbol: Bi # 42
coordinates: [ 0.0578348400000000, 0.7500000000000000, 0.4122822800000000 ]
mass: 208.980400
- symbol: Bi # 43
coordinates: [ 0.4421651600000000, 0.2500000000000000, 0.9122822800000000 ]
mass: 208.980400
- symbol: Bi # 44
coordinates: [ 0.5578348400000001, 0.7500000000000000, 0.0877177200000000 ]
mass: 208.980400
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
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