Ga2NiO4
This compound is a mixed metal oxide that crystallizes in a spinel-type structure. It is primarily studied for its magnetic and catalytic properties in materials science research.
Overview
Key Properties
Cross-validated computational properties for Ga2NiO4, aggregated across 4 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.
1.28–1.65 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
4 databases, 5 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ga2NiO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for Ga2NiO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 1.28 | 0.0000 | -6.529 | 6.15 |
| Cm (No. 8) | monoclinic | 1.65 | 0.0114 | -6.517 | 5.92 |
| R3m (No. 160) | trigonal | 0.00 | 0.0524 | -6.476 | 5.91 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0759 | -6.453 | 5.79 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2287 | -6.300 | 5.85 |
| R3m (No. 160) | Trigonal | — | — | — | 5.91 |
| R3m (No. 160) | Trigonal | — | — | — | 6.21 |
| R3m (No. 160) | Trigonal | — | — | — | 6.07 |
| Fd-3m (No. 227) | cubic | — | — | — | 1.54 |
| Imma (No. 74) | — | — | — | — | — |
| Imma (No. 74) | Orthorhombic | — | — | — | 6.33 |
| Fd-3m (No. 227) | — | — | — | — | — |
Uses
Applications
Where Ga2NiO4 is used.
Catalysis researchMagnetic materials developmentSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ga2NiO4, answered from cross-validated data.
What is Ga2NiO4?
This compound is a mixed metal oxide that crystallizes in a spinel-type structure. It is primarily studied for its magnetic and catalytic properties in materials science research.
More questions
What is Ga2NiO4 used for?
Ga2NiO4 is used in catalysis research, magnetic materials development, and solid-state chemistry studies.
What is the band gap of Ga2NiO4?
Ga2NiO4 has a DFT-computed band gap of 1.28–1.65 eV across 14 reported structures.
Is Ga2NiO4 a metal, semiconductor, or insulator?
With a band gap up to 1.65 eV it is a semiconductor.
Is Ga2NiO4 thermodynamically stable?
Yes — Ga2NiO4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ga2NiO4?
The lowest-energy reported polymorph of Ga2NiO4 is orthorhombic symmetry, space group Imma (No. 74).
What is the density of Ga2NiO4?
The computed density of the ground-state structure of Ga2NiO4 is 6.15 g/cm³.
How many polymorphs of Ga2NiO4 are known?
14 structures of Ga2NiO4 are reported across 4 databases, spanning 5 distinct space groups.
What elements does Ga2NiO4 contain?
Ga2NiO4 contains Ga, Ni, and O (3 elements).
Where does the data for Ga2NiO4 come from?
Ga2NiO4 data is cross-referenced from materials_project, mpaloe, cod, jarvis.
Explore
Related Compounds
Other Oxide Oxygen-Evolution 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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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