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template-MgTiCrO4 - relaxed · I-4m2 crystal structure · Files on Ouro

Jun 28

template-MgTiCrO4 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: MgTiCrO₄
Space group: I-4m2 (119)
Crystal system: Tetragonal
Atoms per cell: 7

Structure

Formula: MgTiCrO₄
Space group: I-4m2 (119)
Crystal system: Tetragonal
Atoms per cell: 7

Lattice a, b, c

5.121 Å, 5.121 Å, 5.121 Å

Angles α, β, γ

131.69°, 131.23°, 71.09°

Volume

73.86 Å³

Density

4.23 g/cm³

Attribution

Connections

2

Inputs

template-MgTiCrO4.cif

Included in datasets

CIF calculated properties

Actions

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

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -53.4668 eV; energy change = -0.0043 eV; symmetry: I-4m2 → I-4m2

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Size: 913 B
Type: .cif file
Downloads: 0

49

Created by route

Relax a crystal structure

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Connections

2

Inputs

template-MgTiCrO4.cif

Included in datasets

CIF calculated properties

Actions

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

DataData

DataData

Overview

template-MgTiCrO4 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

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Stats

Connections

Inputs

Included in datasets

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Data

Data