Materials id 6013 / KTa(CuSe2)2 / Ama2 (40)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: Ama2 (40) / A 2 -2a
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-6013-20180417.tar.lzma <./mp-6013-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-6013/ <https://www.materialsproject.org/materials/mp-6013/>`_

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

.. image:: mp-6013-band.png

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

.. image:: mp-6013-dos.png

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

Imaginary modes are excluded if they exist.

.. image:: mp-6013-tprops.png

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

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

::

   lattice:
   - [     7.6023498600000003,     0.0000000000000000,     0.0000000000000000 ] # a
   - [     0.0000000000000000,    18.7633087100000004,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     5.6177475100000001 ] # c
   points:
   - symbol: K  # 1
     coordinates: [  0.2500000000000000,  0.8162988100000000,  0.2598382700000000 ]
     mass: 39.098300
   - symbol: K  # 2
     coordinates: [  0.7500000000000000,  0.6837011900000000,  0.7598382700000000 ]
     mass: 39.098300
   - symbol: K  # 3
     coordinates: [  0.2500000000000000,  0.3162988100000000,  0.7598382700000000 ]
     mass: 39.098300
   - symbol: K  # 4
     coordinates: [  0.7500000000000000,  0.1837011900000000,  0.2598382700000000 ]
     mass: 39.098300
   - symbol: Cu # 5
     coordinates: [  0.7500000000000000,  0.8924713700000000,  0.0005277300000000 ]
     mass: 63.546000
   - symbol: Cu # 6
     coordinates: [  0.2500000000000000,  0.6075286300000000,  0.5005277299999999 ]
     mass: 63.546000
   - symbol: Cu # 7
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5166001600000000 ]
     mass: 63.546000
   - symbol: Cu # 8
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5166001600000000 ]
     mass: 63.546000
   - symbol: Cu # 9
     coordinates: [  0.7500000000000000,  0.3924713700000000,  0.5005277299999999 ]
     mass: 63.546000
   - symbol: Cu # 10
     coordinates: [  0.2500000000000000,  0.1075286300000000,  0.0005277300000000 ]
     mass: 63.546000
   - symbol: Cu # 11
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0166001600000000 ]
     mass: 63.546000
   - symbol: Cu # 12
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0166001600000000 ]
     mass: 63.546000
   - symbol: Se # 13
     coordinates: [  0.7500000000000000,  0.9975391800000000,  0.2500241400000000 ]
     mass: 78.960000
   - symbol: Se # 14
     coordinates: [  0.2500000000000000,  0.5024608200000000,  0.7500241400000000 ]
     mass: 78.960000
   - symbol: Se # 15
     coordinates: [  0.7500000000000000,  0.7869330900000000,  0.2490412200000000 ]
     mass: 78.960000
   - symbol: Se # 16
     coordinates: [  0.2500000000000000,  0.7130669100000000,  0.7490412200000000 ]
     mass: 78.960000
   - symbol: Se # 17
     coordinates: [  0.9904872000000000,  0.6076729400000001,  0.2513885400000000 ]
     mass: 78.960000
   - symbol: Se # 18
     coordinates: [  0.0095128000000000,  0.8923270599999999,  0.7513885400000000 ]
     mass: 78.960000
   - symbol: Se # 19
     coordinates: [  0.5095128000000000,  0.6076729400000001,  0.2513885400000000 ]
     mass: 78.960000
   - symbol: Se # 20
     coordinates: [  0.4904872000000000,  0.8923270599999999,  0.7513885400000000 ]
     mass: 78.960000
   - symbol: Se # 21
     coordinates: [  0.7500000000000000,  0.4975391800000000,  0.7500241400000000 ]
     mass: 78.960000
   - symbol: Se # 22
     coordinates: [  0.2500000000000000,  0.0024608200000000,  0.2500241400000000 ]
     mass: 78.960000
   - symbol: Se # 23
     coordinates: [  0.7500000000000000,  0.2869330900000000,  0.7490412200000000 ]
     mass: 78.960000
   - symbol: Se # 24
     coordinates: [  0.2500000000000000,  0.2130669100000000,  0.2490412200000000 ]
     mass: 78.960000
   - symbol: Se # 25
     coordinates: [  0.9904872000000000,  0.1076729400000000,  0.7513885400000000 ]
     mass: 78.960000
   - symbol: Se # 26
     coordinates: [  0.0095128000000000,  0.3923270600000000,  0.2513885400000000 ]
     mass: 78.960000
   - symbol: Se # 27
     coordinates: [  0.5095128000000000,  0.1076729400000000,  0.7513885400000000 ]
     mass: 78.960000
   - symbol: Se # 28
     coordinates: [  0.4904872000000000,  0.3923270600000000,  0.2513885400000000 ]
     mass: 78.960000
   - symbol: Ta # 29
     coordinates: [  0.7500000000000000,  0.8904397300000000,  0.5007914000000000 ]
     mass: 180.947880
   - symbol: Ta # 30
     coordinates: [  0.2500000000000000,  0.6095602700000000,  0.0007914000000000 ]
     mass: 180.947880
   - symbol: Ta # 31
     coordinates: [  0.7500000000000000,  0.3904397300000000,  0.0007914000000000 ]
     mass: 180.947880
   - symbol: Ta # 32
     coordinates: [  0.2500000000000000,  0.1095602700000000,  0.5007914000000000 ]
     mass: 180.947880
   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

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