Jun 13

MnAl tau-phase - calibration CIF - relaxed

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Overview

Version of · via Relax a crystal structure

BROKEN — MnAl "tau-phase" calibration CIF is a half-filled B2 cell, NOT τ-MnAl L1₀

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Structure

Formula: MnAl
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.968 Å2.967 Å2.909 Å
Angles α, β, γ: 90.00°90.00°90.01°
Volume: 25.62 Å³
Density: 5.31 g/cm³

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Calculate energy above the convex hull, Error
Calculate energy above the convex hull, Error
Calculate energy above the convex hull, Error

Structure

Formula: MnAl
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 2
Lattice a, b, c: 2.968 Å2.967 Å2.909 Å
Angles α, β, γ: 90.00°90.00°90.01°
Volume: 25.62 Å³
Density: 5.31 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -13.3716 eV; energy change = -2.5815 eV; symmetry: P4/mmm → Pm-3m

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Size: 707 B
Type: .cif file
Downloads: 0

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Actions

Calculate energy above the convex hull, Error
Calculate energy above the convex hull, Error
Calculate energy above the convex hull, Error

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MnAl tau-phase - calibration CIF - relaxed

Overview

Structure

Attribution

Derived

Results

Actions

Structure

Attribution

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Data

Data