Jun 29

template-MnCr8Cu3S16 1 - relaxed

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Overview

Created by route

Relax a crystal structure

77

Structure

Formula: MnCr₈Cu₃S₁₆
Space group: R3m (160)
Crystal system: Trigonal
Atoms per cell: 28

Structure

Formula: MnCr₈Cu₃S₁₆
Space group: R3m (160)
Crystal system: Trigonal
Atoms per cell: 28

Lattice a, b, c

12.124 Å, 12.124 Å, 12.124 Å

Angles α, β, γ

33.66°, 33.66°, 33.66°

Volume

487.73 Å³

Density

4.00 g/cm³

Attribution

Connections

5

Inputs

template-MnCr8Cu3S16 1.cif

Derived assets

MnCr8Cu3S16 phase diagram 1.html

Included in datasets

Actions

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

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -182.6357 eV; energy change = -0.0123 eV; symmetry: R3m → R3m

ARR license

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Size: 1.71 KB
Type: .cif file
Downloads: 0

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47

Created by route

Relax a crystal structure

Connections

5

Inputs

template-MnCr8Cu3S16 1.cif

Derived assets

MnCr8Cu3S16 phase diagram 1.html

Included in datasets

Actions

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

DataData

DataData

Overview

template-MnCr8Cu3S16 1 - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Derived assets

Included in datasets

Actions

Stats

Connections

Inputs

Derived assets

Included in datasets

Actions

Data

Data