Jul 7

ZnRe2O8 P-3m1 (dirhenate) - relaxed

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Overview

Created by route

Relax a crystal structure

33

Structure

Formula: ZnRe₂O₈
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 11

Structure

Formula: ZnRe₂O₈
Space group: P-3m1 (164)
Crystal system: Trigonal
Atoms per cell: 11

Lattice a, b, c

5.817 Å, 5.815 Å, 6.801 Å

Angles α, β, γ

90.05°, 89.97°, 120.01°

Volume

199.20 Å³

Density

4.72 g/cm³

Attribution

Connections

3

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Available for this file

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -83.3639 eV; energy change = -0.6178 eV; symmetry: P-3m1 → P-3m1

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3

Stats

Size: 1.04 KB
Type: .cif file
Downloads: 0

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46

Created by route

Relax a crystal structure

Connections

3

Inputs

ZnRe2O8 P-3m1 (dirhenate)
.cif
ZnRe2O8 in P-3m1 (No. 164), 11 atoms. From arXiv:2607.02848 (Ni et al., dirhenate quantum materials).

Derived assets

Zn(ReO4)2 phase diagram 1
.html
Phase diagram of Zn(ReO4)2 with Orb v3 conservative inf MPA; eabovehull: 0.000000 eV/atom; predicted_stable: True

Included in datasets

CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

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