GaN2Ta
GaN2Ta has a DFT band gap of 1.12 eV across 2 reported structures in 1 space group; its lowest-energy polymorph is orthorhombic (Pbca (No. 61)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for GaN2Ta, aggregated across 2 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.
1.12 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.
0.354 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for GaN2Ta, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 1.12 | 0.3539 | -20.233 | 6.77 |
| — | — | — | — | — | 8.75 |
Reference
Frequently Asked Questions
Common questions about GaN2Ta, answered from cross-validated data.
What is the band gap of GaN2Ta?
GaN2Ta has a DFT-computed band gap of 1.12 eV across 2 reported structures.
More questions
Is GaN2Ta a metal, semiconductor, or insulator?
With a band gap up to 1.12 eV it is a semiconductor.
Is GaN2Ta thermodynamically stable?
GaN2Ta has a lowest energy above hull of 0.354 eV/atom (above hull).
What is the crystal structure of GaN2Ta?
The lowest-energy reported polymorph of GaN2Ta is orthorhombic symmetry, space group Pbca (No. 61).
What is the density of GaN2Ta?
The computed density of the ground-state structure of GaN2Ta is 6.77 g/cm³.
How many polymorphs of GaN2Ta are known?
2 structures of GaN2Ta are reported across 2 databases, spanning 1 distinct space group.
What elements does GaN2Ta contain?
GaN2Ta contains Ga, N, and Ta (3 elements).
Where does the data for GaN2Ta come from?
GaN2Ta data is cross-referenced from materials_project, omat24.
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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).
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