Jul 8

alpha-RuCl3 (v2) - Kitaev candidate - relaxed

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Overview

Created by route

Relax a crystal structure

33

Structure

Formula: RuCl₃
Space group: Cc (9)
Crystal system: Monoclinic
Atoms per cell: 24

Structure

Formula: RuCl₃
Space group: Cc (9)
Crystal system: Monoclinic
Atoms per cell: 24

Lattice a, b, c

8.009 Å, 8.015 Å, 20.645 Å

Angles α, β, γ

89.98°, 90.01°, 120.01°

Volume

1147.51 Å³

Density

1.80 g/cm³

Attribution

Connections

1

Inputs

alpha-RuCl3 (v2) - Kitaev candidate
.cif
alpha-RuCl3, R-3c, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate. Pymatgen-generated with proper coordinates.

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -89.1739 eV; energy change = -12.3558 eV; symmetry: R-3c → Cc

ARR license

3

Stats

Size: 1.57 KB
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

46

Connections

1

Inputs

alpha-RuCl3 (v2) - Kitaev candidate
.cif
alpha-RuCl3, R-3c, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate. Pymatgen-generated with proper coordinates.

ActionsTools that work with this file