Ta2N
Ta2N has a DFT band gap of Metallic / not reported across 208 reported structures in 29 space groups; its lowest-energy polymorph is trigonal (P-31m (No. 162)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ta2N, 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.
0.000 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.
208
4 databases, 29 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ta2N, 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. |
|---|---|---|---|---|---|
| P-31m (No. 162) | trigonal | 0.00 | 0.0000 | -36.465 | 15.61 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.1133 | -36.352 | 15.27 |
| C2/m (No. 12) | Monoclinic | — | — | — | 16.83 |
| P-31m (No. 162) | — | — | — | — | — |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 15.58 |
| P-3m1 (No. 164) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 14.59 |
| P42/mnm (No. 136) | Tetragonal | — | — | — | 16.07 |
| Cm (No. 8) | Monoclinic | — | — | — | 13.46 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.05 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.46 |
| C2/m (No. 12) | Monoclinic | — | — | — | 11.04 |
Reference
Frequently Asked Questions
Common questions about Ta2N, answered from cross-validated data.
What is the band gap of Ta2N?
Ta2N is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Ta2N a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ta2N thermodynamically stable?
Yes — Ta2N sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ta2N?
The lowest-energy reported polymorph of Ta2N is trigonal symmetry, space group P-31m (No. 162).
What is the density of Ta2N?
The computed density of the ground-state structure of Ta2N is 15.61 g/cm³.
How many polymorphs of Ta2N are known?
208 structures of Ta2N are reported across 4 databases, spanning 29 distinct space groups.
What elements does Ta2N contain?
Ta2N contains N and Ta (2 elements).
Where does the data for Ta2N come from?
Ta2N data is cross-referenced from materials_project, mpaloe, jarvis, cod.
Explore
Related Compounds
Other Ultra-High-Temperature Ceramics 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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