Aug 13

MnFe2(BMo2)2 - Fe substitution candidate - relaxed

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Overview

Created by route

Relax a crystal structure

2121

Structure

Formula: MnFe₂B₂Mo₄
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 9

Structure

Formula: MnFe₂B₂Mo₄
Space group: P2/m (10)
Crystal system: Monoclinic
Atoms per cell: 9

Lattice a, b, c

5.859 Å, 5.820 Å, 3.217 Å

Angles α, β, γ

90.00°, 90.00°, 100.00°

Volume

108.03 Å³

Density

8.79 g/cm³

Attribution

Connections

1

Inputs

MnFe2(BMo2)2 - Fe substitution candidate
.cif
Mn3(BMo2)2 with two Mn replaced by Fe. More aggressive Fe substitution for Tc enhancement.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -83.7618 eV; energy change = -0.0067 eV; symmetry: P2/m → P2/m

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Stats

Size: 1004 B
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

1

Inputs

MnFe2(BMo2)2 - Fe substitution candidate
.cif
Mn3(BMo2)2 with two Mn replaced by Fe. More aggressive Fe substitution for Tc enhancement.

ActionsTools that work with this file

DataData

DataData

Overview

MnFe2(BMo2)2 - Fe substitution candidate - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Available for this file

Stats

Connections

Inputs

Available for this file

Data

Data