Cr2GaN
Cr2GaN has a DFT band gap of Metallic / not reported across 7 reported structures in 1 space group; its reference structure is hexagonal (P63/mmc (No. 194)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cr2GaN, 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.
Metallic / not reported
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.
0.029 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
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
4 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cr2GaN. 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.
0.91 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.022 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
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 Cr2GaN, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0288 | -13.058 | 6.82 |
| — | — | 0.00 | 0.0405 | -0.340 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0504 | -0.360 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0504 | -0.360 | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.82 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.90 |
| P63/mmc (No. 194) | hexagonal | — | — | — | 6.90 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Cr2GaN.
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about Cr2GaN, answered from cross-validated data.
What is the band gap of Cr2GaN?
The reported DFT structures of Cr2GaN show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is Cr2GaN a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
Is Cr2GaN thermodynamically stable?
Cr2GaN has a lowest energy above hull of 0.029 eV/atom (metastable).
What is the crystal structure of Cr2GaN?
The reference structure of Cr2GaN is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Cr2GaN?
The computed density of the ground-state structure of Cr2GaN is 6.82 g/cm³.
How many polymorphs of Cr2GaN are known?
7 structures of Cr2GaN are reported across 4 databases, spanning 1 distinct space group.
How is Cr2GaN synthesized?
Literature-reported routes for Cr2GaN include solid state.
What elements does Cr2GaN contain?
Cr2GaN contains Cr, Ga, and N (3 elements).
Where does the data for Cr2GaN come from?
Cr2GaN data is cross-referenced from materials_project, oqmd, jarvis, mpaloe.
Explore
Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Cr2GaN in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →