Hf2N4
Hf2N4 has a DFT band gap of 0.58–1.19 eV across 19 reported structures in 13 space groups; its lowest-energy polymorph is cubic (Pa-3 (No. 205)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Hf2N4, 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.
0.58–1.19 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.
0.415 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.
19
2 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf2N4, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 1.19 | 0.4150 | -22.257 | 10.17 |
| P63/mmc (No. 194) | hexagonal | 0.58 | 0.4569 | -22.215 | 9.81 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.5010 | -22.171 | 9.77 |
| Pnnm (No. 58) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Pm (No. 6) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| Pnnm (No. 58) | — | — | — | — | — |
| P4/mbm (No. 127) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Hf2N4, answered from cross-validated data.
What is the band gap of Hf2N4?
Hf2N4 has a DFT-computed band gap of 0.58–1.19 eV across 19 reported structures.
More questions
Is Hf2N4 a metal, semiconductor, or insulator?
With a band gap up to 1.19 eV it is a semiconductor.
Is Hf2N4 thermodynamically stable?
Hf2N4 has a lowest energy above hull of 0.415 eV/atom (above hull).
What is the crystal structure of Hf2N4?
The lowest-energy reported polymorph of Hf2N4 is cubic symmetry, space group Pa-3 (No. 205).
What is the density of Hf2N4?
The computed density of the ground-state structure of Hf2N4 is 10.17 g/cm³.
How many polymorphs of Hf2N4 are known?
19 structures of Hf2N4 are reported across 2 databases, spanning 13 distinct space groups.
What elements does Hf2N4 contain?
Hf2N4 contains Hf and N (2 elements).
Where does the data for Hf2N4 come from?
Hf2N4 data is cross-referenced from materials_project, 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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