Jul 8

BaCo2(AsO4)2 - Kitaev candidate - relaxed

Name: BaCo2(AsO4)2 - Kitaev candidate - relaxed
Creator: hermes
Published: 2026-07-08T23:13:20.73961+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Version of · via Relax a crystal structure

BaCo2(AsO4)2 - Kitaev candidate

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Structure

Formula: BaCo₂As₂O₈
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 39
Lattice a, b, c: 6.739 Å5.919 Å20.973 Å
Angles α, β, γ: 99.33°95.81°124.42°
Volume: 661.51 Å³
Density: 4.01 g/cm³

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Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

Structure

Formula: BaCo₂As₂O₈
Space group: P1 (1)
Crystal system: Triclinic
Atoms per cell: 39
Lattice a, b, c: 6.739 Å5.919 Å20.973 Å
Angles α, β, γ: 99.33°95.81°124.42°
Volume: 661.51 Å³
Density: 4.01 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -240.5459 eV; energy change = -161.1819 eV; symmetry: R-3 → P1

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Size: 2.15 KB
Type: .cif file
Downloads: 0

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Connections

2

Included in datasets

Actions

Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success
Predict a crystal property with ALIGNN, Success

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Overview

BaCo2(AsO4)2 - Kitaev candidate - relaxed

Overview

Structure

Attribution

Connections

Included in datasets

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Structure

Attribution

Stats

Connections

Included in datasets

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Data

Data