N4Ta4
N4Ta4 has a DFT band gap of 0.04 eV across 23 reported structures in 13 space groups; its lowest-energy polymorph is hexagonal (P-62m (No. 189)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for N4Ta4, 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.
0.04 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.
23
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for N4Ta4, 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-62m (No. 189) | hexagonal | 0.00 | 0.0000 | -30.219 | 14.18 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0206 | -30.198 | 14.96 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.2425 | -29.977 | 14.80 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.3289 | -29.890 | 14.97 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.4516 | -29.767 | 13.81 |
| P1 (No. 1) | triclinic | 0.03 | 0.4633 | -29.756 | 12.93 |
| F-43m (No. 216) | cubic | 0.00 | 0.4917 | -29.727 | 11.99 |
| P1 (No. 1) | triclinic | 0.04 | 0.5015 | -29.718 | 12.67 |
| P1 (No. 1) | triclinic | 0.00 | 0.5044 | -29.715 | 11.98 |
| P1 (No. 1) | triclinic | 0.00 | 0.5161 | -29.703 | 12.53 |
| P1 (No. 1) | triclinic | 0.04 | 0.5188 | -29.700 | 12.60 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.8163 | -29.403 | 15.49 |
Reference
Frequently Asked Questions
Common questions about N4Ta4, answered from cross-validated data.
What is the band gap of N4Ta4?
N4Ta4 has a DFT-computed band gap of 0.04 eV across 23 reported structures.
More questions
Is N4Ta4 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is N4Ta4 thermodynamically stable?
Yes — N4Ta4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of N4Ta4?
The lowest-energy reported polymorph of N4Ta4 is hexagonal symmetry, space group P-62m (No. 189).
What is the density of N4Ta4?
The computed density of the ground-state structure of N4Ta4 is 14.18 g/cm³.
How many polymorphs of N4Ta4 are known?
23 structures of N4Ta4 are reported across 4 databases, spanning 13 distinct space groups.
What elements does N4Ta4 contain?
N4Ta4 contains N and Ta (2 elements).
Where does the data for N4Ta4 come from?
N4Ta4 data is cross-referenced from materials_project, cod, omat24, aflow.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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