May 6

MoSi2 I4/mmm conventional cell - relaxed

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Overview

Created by route

Relax a crystal structure

22

Structure

Formula: Si₂Mo
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 6

Structure

Formula: Si₂Mo
Space group: I4/mmm (139)
Crystal system: Tetragonal
Atoms per cell: 6

Lattice a, b, c

3.222 Å, 3.222 Å, 7.873 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

81.73 Å³

Density

6.18 g/cm³

Attribution

Connections

1

Inputs

MoSi2 I4/mmm conventional cell
.cif
(ICSD: a=3.202, c=7.851, Mo 2a, Si 4e z=0.3353) — tetragonal discriminator for Orb v3 Mode 2 test

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -46.3742 eV; energy change = -0.0127 eV; symmetry: I4/mmm → I4/mmm

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2

Stats

Size: 869 B
Type: .cif file
Downloads: 1

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46

Created by route

Relax a crystal structure

Connections

1

Inputs

MoSi2 I4/mmm conventional cell
.cif
(ICSD: a=3.202, c=7.851, Mo 2a, Si 4e z=0.3353) — tetragonal discriminator for Orb v3 Mode 2 test

ActionsTools that work with this file