Materials id 6244 / HoCuPbSe3 / 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-6244-20180417.tar.lzma <./mp-6244-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6244/ <https://www.materialsproject.org/materials/mp-6244/>`_

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

.. image:: mp-6244-band.png

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

.. image:: mp-6244-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6244-tprops.png

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

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

::

   lattice:
   - [    10.4020209799999996,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,     3.9891974499999998,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,    13.3663397499999999 ] # c
   points:
   - symbol: Cu # 1
     coordinates: [  0.2379386600000000,  0.2500000000000000,  0.2798880700000000 ]
     mass: 63.546000
   - symbol: Cu # 2
     coordinates: [  0.7620613400000000,  0.7500000000000000,  0.7201119300000000 ]
     mass: 63.546000
   - symbol: Cu # 3
     coordinates: [  0.7379386600000000,  0.2500000000000000,  0.2201119300000000 ]
     mass: 63.546000
   - symbol: Cu # 4
     coordinates: [  0.2620613400000000,  0.7500000000000000,  0.7798880700000000 ]
     mass: 63.546000
   - symbol: Se # 5
     coordinates: [  0.9529111300000001,  0.7500000000000000,  0.6128724100000000 ]
     mass: 78.960000
   - symbol: Se # 6
     coordinates: [  0.0470888700000000,  0.2500000000000000,  0.3871275900000000 ]
     mass: 78.960000
   - symbol: Se # 7
     coordinates: [  0.4529111300000000,  0.7500000000000000,  0.8871275900000000 ]
     mass: 78.960000
   - symbol: Se # 8
     coordinates: [  0.5470888699999999,  0.2500000000000000,  0.1128724100000000 ]
     mass: 78.960000
   - symbol: Se # 9
     coordinates: [  0.9172883300000000,  0.2500000000000000,  0.1047192200000000 ]
     mass: 78.960000
   - symbol: Se # 10
     coordinates: [  0.0827116700000000,  0.7500000000000000,  0.8952807800000000 ]
     mass: 78.960000
   - symbol: Se # 11
     coordinates: [  0.4172883300000000,  0.2500000000000000,  0.3952807800000000 ]
     mass: 78.960000
   - symbol: Se # 12
     coordinates: [  0.5827116700000000,  0.7500000000000000,  0.6047192200000000 ]
     mass: 78.960000
   - symbol: Se # 13
     coordinates: [  0.7352111200000000,  0.7500000000000000,  0.3296525100000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.2647888800000000,  0.2500000000000000,  0.6703474900000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.2352111200000000,  0.7500000000000000,  0.1703474900000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.7647888800000000,  0.2500000000000000,  0.8296525100000000 ]
     mass: 78.960000
   - symbol: Ho # 17
     coordinates: [  0.4818226500000000,  0.7500000000000000,  0.2559819300000000 ]
     mass: 164.930320
   - symbol: Ho # 18
     coordinates: [  0.5181773500000000,  0.2500000000000000,  0.7440180700000000 ]
     mass: 164.930320
   - symbol: Ho # 19
     coordinates: [  0.9818226500000000,  0.7500000000000000,  0.2440180700000000 ]
     mass: 164.930320
   - symbol: Ho # 20
     coordinates: [  0.0181773500000000,  0.2500000000000000,  0.7559819300000000 ]
     mass: 164.930320
   - symbol: Pb # 21
     coordinates: [  0.2259773000000000,  0.7500000000000000,  0.4935920300000000 ]
     mass: 207.200000
   - symbol: Pb # 22
     coordinates: [  0.7740227000000000,  0.2500000000000000,  0.5064079700000000 ]
     mass: 207.200000
   - symbol: Pb # 23
     coordinates: [  0.7259773000000000,  0.7500000000000000,  0.0064079700000000 ]
     mass: 207.200000
   - symbol: Pb # 24
     coordinates: [  0.2740227000000000,  0.2500000000000000,  0.9935920300000000 ]
     mass: 207.200000
   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

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