Hi,
I'm not sure to understand your question, but if what you mean is that
the primitive cell of Ga2O3 has all angles different from 90º, this is
the normal situation for any monoclinic centered lattice. In fact there
is still symmetry there; you will see that two of the primitive unit
cell length parameters coincide, as well as two of the angles. This is
due to the presence of a symmetry plane.
Besides this, you should note that even a fully triclinic cell is not
necessarily of space group P1; it might be also group P-1 (group number
2) if it has an inversion center of symmetry.
All the best,
JC Conesa
El 01/04/2019 a las 4:18, Ankit Sharma escribió:
Hi,
Thank you very much for the reply Dr. Conesa.
As a follow up question, is it a convention to represent the symmetry
of the primitive unit cell as that of the conventional cell because by
looking at the crystal structure of the primitive unit cell for the
above mentioned system i.e Gallium Oxide, it appears to be triclinic
and hence the P1 symmetry.
Thank You,
Ankit Sharma
University at Buffalo
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On Sun, Mar 31, 2019 at 12:55 PM Ankit Sharma <ankitu...@gmail.com
<mailto:ankitu...@gmail.com>> wrote:
Hi,
I am working with Gallium Oxide which has a 20 atom conventional
cell with the space group of *C2/m *and a 10 atom primitive cell
with space group of *P1 *(materials project):
https://materialsproject.org/materials/mp-886/#.
When I run scf calculations on conventional cell the output
clearly states as *C2/m *symmetry, but for the primitive cell too,
the output is again *C2/m*.
I am unable to figure out the reason for it. Am I missing
something? Any help in this regard will be greatly appreciated.
Attached is the cif file from the materials project for reference
for both the conventional and the primitive unit cells and the
input and output files for the fake run to determine the symmetry.
Thank You,
Ankit Sharma
University at Buffalo
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José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Madrid, Spain
www.icp.csic.es
Tel. (+34)915854766
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