Aug 13

Mn3(BMo2)2 distorted v5 random_0 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: Mn₃B₂Mo₄
Space group: Cmmm (65)
Crystal system: Orthorhombic
Atoms per cell: 9

Structure

Formula: Mn₃B₂Mo₄
Space group: Cmmm (65)
Crystal system: Orthorhombic
Atoms per cell: 9

Lattice a, b, c

5.864 Å, 5.861 Å, 3.191 Å

Angles α, β, γ

89.98°, 90.02°, 99.86°

Volume

108.07 Å³

Density

8.76 g/cm³

Attribution

Connections

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Inputs

Mn3(BMo2)2 distorted v5 random_0
.cif
Mn3(BMo2)2 distorted v5: Random displacements ~1.3A. Input for Orb v3 relaxation + mag moments stability scan.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3813 eV; energy change = -135.3802 eV; symmetry: P1 → Cmmm

ARR license

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Stats

Size: 998 B
Type: .cif file
Downloads: 0

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Inputs

Mn3(BMo2)2 distorted v5 random_0
.cif
Mn3(BMo2)2 distorted v5: Random displacements ~1.3A. Input for Orb v3 relaxation + mag moments stability scan.

ActionsTools that work with this file

Available for this file

Created by route

Relax a crystal structure

DataData

DataData

Overview

Mn3(BMo2)2 distorted v5 random_0 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Available for this file

Stats

Connections

Inputs

Available for this file

Data

Data