# Questions tagged [space-groups]

For questions about group theory and applications of symmetry groups of a configuration space.

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### Space group will not change in VESTA

I have one unit cell of 16 atoms (4 formula unit cells) 2x2x2 unit cells. I want to construct the supercell with 32 and 64 atoms. I went in the transform and I changed the rotation matrix 4x2x2 and ...
80 views

### How do I identify an oblique surface mesh?

I have drawn three surface meshes from a hexagonal material for the $(0001)$, $(1\bar{1}00)$ and $(1\bar{1}01)$. The first one would be the top horizontal surface of the hexagonal structure, the ...
126 views

### About LaCrO3 space group stability

I found two space groups of $\ce{LaCrO3}$ material Pnma and Pm-3m. If someone is familiar with this material, please help to understand which phase is more stable. what are the factors that determine ...
74 views

### How to determine the irreducible representation of an atomic orbital at a K point?

In this paper "Unified theory of direct or indirect band-gap nature of conventional semiconductors", the authors calculated the irreducible representations of atomic orbitals at three K ...
72 views

### Crystallography: How to sample *unique* structures from configuration space? (binary alloy supercell) [closed]

I'm working with a binary alloy system (call it 'AB'), and I'd like to generate a few unique configurations for DFT purposes. My primitive cubic unit cell consists of 4 atoms; i.e. 4 positions. Thus, ...
400 views

### How is group theory used to deduce which of these integrals are equal to 0?

The number of all two-electron integrals:  \tag{1} \langle \phi_1 \phi_2|\phi_3\phi_4 \rangle = \int d^3\mathbf r' \int d^3\mathbf r'' \, \phi_1(\mathbf r'') \, \phi_2(\mathbf r') \frac{1}{|\mathbf ...
580 views

### What are good tools for visualizing glide planes and screw axes?

While there are a few tools for visualizing crystal structures, I'm particularly curious to know tools for visualizing space group symmetry, including: screw axes glide planes I teach a class on ...
140 views

### What's the information contained in a character table of a group? [closed]

This question has an answer on the Chemistry Stack Exchange: Understanding group theory easily and quickly. Anyone wishing to add alternative or additional perspectives that aren't already covered in ...
268 views

### How to analyze the band symmetry with Quantum ESPRESSO?

This question is related to this paper: J. Phys. Chem. Lett. 2017, 8, 13, 2999–3007 The above figure shows symmetry analysis for the band structure. The author writes: The band symmetry and parity ...
143 views

### Why does mcsqs change the space group of generated SQS?

I made a binary special quasi-random structure (SQS) using mcsqs (distributed as part of the ...
117 views

### What does it mean to assign group operations to distinct sets for space groups?

I am trying to understand space groups in crystallography. In International tables for crystallography, for a nonsymmorphic space group, they list some symmetry operations. 8 of them are listed under ...
234 views

### Enforce a space group on a given crystal structure

If I have a CIF that is P1, is there a (preferably free) code that can map the structure to some user-specified space group? I know that there are ways to do similar things with molecular systems. For ...
537 views

### How to analyze the space group of a relaxed structure that has fractional site occupancies

I am using VASP package to model a material that has fractional site occupancies. An appropriate supercell (cif) was generated using supercell package and converted ...
49 views

### Symmetry of glide planes [closed]

I am trying to understand the symmetry elements of space group number 194 (P$6_3$/mmc), which is hexagonal and has 24 symmetry operations. In the table of symmetry operations it says that it has three ...