N4Ti3
N4Ti3 has a DFT band gap of 0.10–1.76 eV across 5 reported structures in 4 space groups; its lowest-energy polymorph is orthorhombic (Pnma (No. 62)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for N4Ti3, aggregated across 3 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.
0.10–1.76 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.
0.105 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for N4Ti3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.10 | 0.1046 | -12.322 | 4.68 |
| P31c (No. 159) | trigonal | 1.76 | 0.1224 | -12.304 | 3.32 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1504 | -12.276 | 4.55 |
| Pm-3m (No. 221) | — | — | — | — | — |
| — | — | — | — | — | 4.71 |
Reference
Frequently Asked Questions
Common questions about N4Ti3, answered from cross-validated data.
What is the band gap of N4Ti3?
N4Ti3 has a DFT-computed band gap of 0.10–1.76 eV across 5 reported structures.
More questions
Is N4Ti3 a metal, semiconductor, or insulator?
With a band gap up to 1.76 eV it is a semiconductor.
Is N4Ti3 thermodynamically stable?
N4Ti3 has a lowest energy above hull of 0.105 eV/atom (above hull).
What is the crystal structure of N4Ti3?
The lowest-energy reported polymorph of N4Ti3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of N4Ti3?
The computed density of the ground-state structure of N4Ti3 is 4.68 g/cm³.
How many polymorphs of N4Ti3 are known?
5 structures of N4Ti3 are reported across 3 databases, spanning 4 distinct space groups.
What elements does N4Ti3 contain?
N4Ti3 contains N and Ti (2 elements).
Where does the data for N4Ti3 come from?
N4Ti3 data is cross-referenced from materials_project, aflow, omat24.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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