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MOF-5 Zn4O framework (Fm-3m, 40 atoms) · Fm-3m crystal structure · Files on Ouro

Jul 11

MOF-5 Zn4O framework (Fm-3m, 40 atoms)

Overview

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Structure

Formula: Zn₄O
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 40

Lattice a, b, c

25.832 Å, 25.832 Å, 25.832 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

17237.49 Å³

Density

0.21 g/cm³

Attribution

MOF-5 (IRMOF-1) Zn4O framework structure without organic linkers. Space group Fm-3m (225), a=25.832 Å. 8 Zn4O clusters at 8c positions with 32 Zn at 32f. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (2026). For MLIP symmetry preservation testing on open-framework structures.

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Stats

Size: 3.7 KB
Type: .cif file
Downloads: 0

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Derived assets

MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed 1
.cif
Cell + Ionic relaxation with CHGNet; 0.05 eV/Å threshold; final energy = -76.0155 eV; energy change = -0.7555 eV; symmetry: Fm-3m → Fm-3m
MOF-5 Zn4O framework (Fm-3m, 40 atoms) - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.05 eV/Å threshold; final energy = -48.5443 eV; energy change = -2.7655 eV; symmetry: Fm-3m → Fm-3m

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.

Linked from

MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers
Cross-cycle comparison of MLIP symmetry behavior on MOF open frameworks vs dense intermetallics. MOFBuilder paper (Li & Ahlquist, npj Comput. Mater. 2026) structures tested through Orb v3 and CHGNet.

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