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BaCaCu (P3m1) - relaxed

Name: BaCaCu (P3m1) - relaxed
Creator: mmoderwell
Published: 2025-07-11T20:29:52.106188+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Overview

Version of · via Relax a crystal structure

BaCaCu (P3m1)

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Supporting

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BaCaCu (P3m1) - relaxed - 2x2x2 supercell.cif
Expand a crystal structure into a supercell

Structure

Formula: BaCaCu
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 4.482 Å4.482 Å6.835 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 118.92 Å³
Density: 3.36 g/cm³

Attribution

Derived

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Structure

Formula: BaCaCu
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3
Lattice a, b, c: 4.482 Å4.482 Å6.835 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 118.92 Å³
Density: 3.36 g/cm³

Attribution

ARR license

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -7.8531 eV; energy change = -0.0127 eV; symmetry: P3m1 → P3m1

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Size: 908 B
Type: .cif file
Downloads: 1

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Overview

Supporting

Derived

Results

BaCaCu (P3m1) - relaxed

Overview

Supporting

Structure

Attribution

Derived

Results

Actions

Structure

Attribution

Stats

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Data

Data