Materials id 755340 / Tb2SeO2 / dtgq
===================================================================

- Date page updated: 2015-11-24
- Space group type: P-3m1 (164) / -P 3 2"
- Number of formula units (Z): 1
- Phonon raw data: :download:`mp-755340.tar.lzma <./mp-755340.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-755340/ <https://www.materialsproject.org/materials/mp-755340/>`_

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

.. image:: mp-755340-dos.png

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

.. image:: mp-755340-tprops.png

Mode Gruneisen parameter
-------------------------

.. image:: mp-755340-gruneisen.png

Properties at 0GPa under quasi-harmonic approximation
-----------------------------------------------------

.. image:: mp-755340-qha.png

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

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

::

   lattice:
   - [     3.8183428699999999,     0.0000000000000000,     0.0000000000000000 ] # a
   - [    -1.9091714399999999,     3.3067819300000001,     0.0000000000000000 ] # b
   - [     0.0000000000000000,     0.0000000000000000,     6.7693628300000004 ] # c
   points:
   - symbol: Tb # 1
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7097772500000000 ]
     mass: 158.925350
   - symbol: Tb # 2
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2902227500000000 ]
     mass: 158.925350
   - symbol: Se # 3
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 78.960000
   - symbol: O  # 4
     coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3741406400000000 ]
     mass: 15.999400
   - symbol: O  # 5
     coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6258593600000000 ]
     mass: 15.999400
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing

The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. More detail about the crystal structure and citation is found at :ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons 4 Attribution.0
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