Materials id 23164 / Bi2Se3 / 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-23164-20180417.tar.lzma <./mp-23164-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23164/ <https://www.materialsproject.org/materials/mp-23164/>`_

Phonon band structure
----------------------

.. image:: mp-23164-band.png

Phonon DOS
-----------

.. image:: mp-23164-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-23164-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [    11.6972739600000004,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     4.1071876800000000,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    11.3890543799999993 ] # c
   points:
   - symbol: Se # 1
     coordinates: [  0.7196950000000000,  0.2500000000000000,  0.3007750000000000 ]
     mass: 78.960000
   - symbol: Se # 2
     coordinates: [  0.2803050000000000,  0.7500000000000000,  0.6992250000000000 ]
     mass: 78.960000
   - symbol: Se # 3
     coordinates: [  0.7803050000000000,  0.7500000000000000,  0.8007750000000000 ]
     mass: 78.960000
   - symbol: Se # 4
     coordinates: [  0.2196950000000000,  0.2500000000000000,  0.1992250000000000 ]
     mass: 78.960000
   - symbol: Se # 5
     coordinates: [  0.3732742200000000,  0.2500000000000000,  0.9456239200000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.6267257800000000,  0.7500000000000000,  0.0543760800000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.1267257800000000,  0.7500000000000000,  0.4456239200000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.8732742200000000,  0.2500000000000000,  0.5543760800000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.0546090500000000,  0.2500000000000000,  0.8665343599999999 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.9453909500000000,  0.7500000000000000,  0.1334656400000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.4453909500000000,  0.7500000000000000,  0.3665343600000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.5546090500000000,  0.2500000000000000,  0.6334656400000001 ]
     mass: 78.960000
   - symbol: Bi # 13
     coordinates: [  0.8388396600000000,  0.2500000000000000,  0.9637485300000000 ]
     mass: 208.980400
   - symbol: Bi # 14
     coordinates: [  0.1611603400000000,  0.7500000000000000,  0.0362514700000000 ]
     mass: 208.980400
   - symbol: Bi # 15
     coordinates: [  0.6611603400000000,  0.7500000000000000,  0.4637485300000000 ]
     mass: 208.980400
   - symbol: Bi # 16
     coordinates: [  0.3388396600000000,  0.2500000000000000,  0.5362514700000000 ]
     mass: 208.980400
   - symbol: Bi # 17
     coordinates: [  0.5062203400000000,  0.2500000000000000,  0.1722904200000000 ]
     mass: 208.980400
   - symbol: Bi # 18
     coordinates: [  0.4937796600000000,  0.7500000000000000,  0.8277095799999999 ]
     mass: 208.980400
   - symbol: Bi # 19
     coordinates: [  0.9937796600000000,  0.7500000000000000,  0.6722904200000001 ]
     mass: 208.980400
   - symbol: Bi # 20
     coordinates: [  0.0062203400000000,  0.2500000000000000,  0.3277095800000000 ]
     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

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
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license