Aug 28

BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input - relaxed

Data Docs Logs

Overview

Version of · via Relax a crystal structure

BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input

99

Structure

Formula: BaCo₂As₂O₈
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 39
Lattice a, b, c: 5.071 Å5.069 Å24.126 Å
Angles α, β, γ: 90.00°90.00°119.99°
Volume: 537.15 Å³
Density: 4.94 g/cm³

Attribution

Connections

1

Linked from

Fourth and final compound from the original sweep, rebuilt and re-run: BaCo₂(AsO₄)₂ also h...

Actions

Structure

Formula: BaCo₂As₂O₈
Space group: R-3 (148)
Crystal system: Trigonal
Atoms per cell: 39
Lattice a, b, c: 5.071 Å5.069 Å24.126 Å
Angles α, β, γ: 90.00°90.00°119.99°
Volume: 537.15 Å³
Density: 4.94 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -245.0111 eV; energy change = -0.7687 eV; symmetry: R-3 → R-3

9

Stats

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

Join to comment

50

Connections

1

Linked from

Fourth and final compound from the original sweep, rebuilt and re-run: BaCo₂(AsO₄)₂ also h...

DataData

DataData

Overview

BaCo2(AsO4)2 (COD 2219457, Dordevic 2008) - corrected Kitaev candidate input - relaxed

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data