Zn2Cr3O8
This compound is a complex oxide containing zinc and chromium. It is primarily studied for its structural properties and potential utility in advanced materials research.
Overview
Key Properties
Cross-validated computational properties for Zn2Cr3O8, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.75 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.057 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Zn2Cr3O8, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.75 | 0.0566 | -7.417 | 4.83 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1392 | -7.334 | 4.90 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.90 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.48 |
| C2/m (No. 12) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 5.35 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.16 |
| P63mc (No. 186) | Hexagonal | — | — | — | 4.83 |
| P63mc (No. 186) | Hexagonal | — | — | — | 5.06 |
Uses
Applications
Where Zn2Cr3O8 is used.
Materials science researchCatalysis studiesSolid-state chemistry investigations
Reference
Frequently Asked Questions
Common questions about Zn2Cr3O8, answered from cross-validated data.
What is Zn2Cr3O8?
This compound is a complex oxide containing zinc and chromium. It is primarily studied for its structural properties and potential utility in advanced materials research.
More questions
What is Zn2Cr3O8 used for?
Zn2Cr3O8 is used in materials science research, catalysis studies, and solid-state chemistry investigations.
What is the band gap of Zn2Cr3O8?
Zn2Cr3O8 has a DFT-computed band gap of 0.75 eV across 9 reported structures.
Is Zn2Cr3O8 a metal, semiconductor, or insulator?
With a band gap up to 0.75 eV it is a semiconductor.
Is Zn2Cr3O8 thermodynamically stable?
Zn2Cr3O8 has a lowest energy above hull of 0.057 eV/atom (metastable).
What is the crystal structure of Zn2Cr3O8?
The lowest-energy reported polymorph of Zn2Cr3O8 is hexagonal symmetry, space group P63mc (No. 186).
What is the density of Zn2Cr3O8?
The computed density of the ground-state structure of Zn2Cr3O8 is 4.83 g/cm³.
How many polymorphs of Zn2Cr3O8 are known?
9 structures of Zn2Cr3O8 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Zn2Cr3O8 contain?
Zn2Cr3O8 contains Cr, O, and Zn (3 elements).
Where does the data for Zn2Cr3O8 come from?
Zn2Cr3O8 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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