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Jun 28

template-NaMn2O4 - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

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Structure

Formula: NaMn₂O₄
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 14

Structure

Formula: NaMn₂O₄
Space group: I4_1/amd (141)
Crystal system: Tetragonal
Atoms per cell: 14

Lattice a, b, c

6.230 Å, 6.230 Å, 6.230 Å

Angles α, β, γ

122.08°, 122.08°, 86.44°

Volume

165.26 Å³

Density

3.96 g/cm³

Attribution

Connections

3

Inputs

template-NaMn2O4.cif

Included in datasets

RE-free permanent magnet candidates
CIF calculated properties

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess
Calculate energy above the convex hullsuccess

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -93.5585 eV; energy change = -0.0019 eV; symmetry: I4_1/amd → I4_1/amd

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template-NaMn2O4 - relaxed · I4_1/amd crystal structure · Files on Ouro

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Size: 1.16 KB
Type: .cif file
Downloads: 0

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Join to comment

Created by route

Relax a crystal structure

Connections

3

Inputs

template-NaMn2O4.cif

Included in datasets

RE-free permanent magnet candidates
CIF calculated properties

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess
Calculate energy above the convex hullsuccess

DataData

DataData

Overview

template-NaMn2O4 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

Actions

Stats

Connections

Inputs

Included in datasets

Actions

Data

Data