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template-ZrMn3 - relaxed · P6_3/mmc crystal structure · Files on Ouro

Jun 29

template-ZrMn3 - relaxed

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: ZrMn₃
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 8

Structure

Formula: ZrMn₃
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 8

Lattice a, b, c

5.577 Å, 5.577 Å, 4.322 Å

Angles α, β, γ

89.99°, 90.01°, 120.00°

Volume

116.40 Å³

Density

7.30 g/cm³

Attribution

Connections

3

Inputs

template-ZrMn3.cif

Derived assets

ZrMn3 phase diagram.html

Included in datasets

CIF calculated properties

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -70.7902 eV; energy change = -0.0117 eV; symmetry: P6_3/mmc → P6_3/mmc

ARR license

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Size: 948 B
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

3

Inputs

template-ZrMn3.cif

Derived assets

ZrMn3 phase diagram.html

Included in datasets

CIF calculated properties

Actions

Estimate magnetic moments and Ms from a CIFsuccess
Predict Curie temperature from a CIFsuccess

DataData

DataData

Overview

template-ZrMn3 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

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Data

Data