CrGaN2
CrGaN2 has a DFT band gap of Metallic / not reported across 6 reported structures in 3 space groups; its lowest-energy polymorph is orthorhombic (Pna21 (No. 33)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CrGaN2, 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.
0.256 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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CrGaN2, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 0.00 | 0.2563 | -11.647 | 5.29 |
| — | — | — | — | — | 4.11 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.11 |
| P1 (No. 1) | Triclinic | — | — | — | 3.73 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.51 |
| Pna21 (No. 33) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about CrGaN2, answered from cross-validated data.
What is the band gap of CrGaN2?
CrGaN2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is CrGaN2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CrGaN2 thermodynamically stable?
CrGaN2 has a lowest energy above hull of 0.256 eV/atom (above hull).
What is the crystal structure of CrGaN2?
The lowest-energy reported polymorph of CrGaN2 is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of CrGaN2?
The computed density of the ground-state structure of CrGaN2 is 5.29 g/cm³.
How many polymorphs of CrGaN2 are known?
6 structures of CrGaN2 are reported across 4 databases, spanning 3 distinct space groups.
What elements does CrGaN2 contain?
CrGaN2 contains Cr, Ga, and N (3 elements).
Where does the data for CrGaN2 come from?
CrGaN2 data is cross-referenced from materials_project, omat24, mpaloe, jarvis.
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Related Compounds
Other Nitride Semiconductors in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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