Aug 13

Mn3(BMo2)2 distorted v5 combined_xl - relaxed

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Overview

Created by route

Relax a crystal structure

55

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

5.848 Å, 5.861 Å, 3.196 Å

Angles α, β, γ

89.99°, 90.06°, 99.86°

Volume

107.93 Å³

Density

8.77 g/cm³

Attribution

Connections

1

Inputs

Mn3(BMo2)2 distorted v5 combined_xl
.cif
Mn3(BMo2)2 distorted v5: Combined B+Mn+Mo displacements ~0.7A. 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 = -85.3812 eV; energy change = -6.8811 eV; symmetry: P1 → Cmmm

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Size: 996 B
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

1

Inputs

Mn3(BMo2)2 distorted v5 combined_xl
.cif
Mn3(BMo2)2 distorted v5: Combined B+Mn+Mo displacements ~0.7A. Input for Orb v3 relaxation + mag moments stability scan.

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DataData

DataData

Overview

Mn3(BMo2)2 distorted v5 combined_xl - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Available for this file

Stats

Connections

Inputs

Available for this file

Data

Data