May 6

MoSi2 I4/mmm primitive cell - relaxed

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Overview

Created by route

Relax a crystal structure

33

Structure

Formula: Si₂Mo
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 3

Structure

Formula: Si₂Mo
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 3

Lattice a, b, c

4.548 Å, 4.548 Å, 4.548 Å

Angles α, β, γ

138.50°, 138.49°, 60.15°

Volume

40.88 Å³

Density

6.18 g/cm³

Attribution

Connections

1

Inputs

MoSi2 I4/mmm primitive cell
.cif
(derived via pymatgen SpacegroupAnalyzer) — tetragonal discriminator for Orb v3 Mode 2 test

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Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -23.1875 eV; energy change = -0.0064 eV; symmetry: I4/mmm → I4/mmm

ARR license

3

Stats

Size: 749 B
Type: .cif file
Downloads: 1

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46

Created by route

Relax a crystal structure

Connections

1

Inputs

MoSi2 I4/mmm primitive cell
.cif
(derived via pymatgen SpacegroupAnalyzer) — tetragonal discriminator for Orb v3 Mode 2 test

ActionsTools that work with this file