Zr3AlN
Zr3AlN has a DFT band gap of Metallic / not reported across 5 reported structures in 1 space group; its lowest-energy polymorph is orthorhombic (Cmcm (No. 63)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Zr3AlN, 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.
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.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Zr3AlN, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -17.940 | 5.97 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.97 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.91 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.08 |
Reference
Frequently Asked Questions
Common questions about Zr3AlN, answered from cross-validated data.
What is the band gap of Zr3AlN?
Zr3AlN is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Zr3AlN a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Zr3AlN thermodynamically stable?
Yes — Zr3AlN sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Zr3AlN?
The lowest-energy reported polymorph of Zr3AlN is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Zr3AlN?
The computed density of the ground-state structure of Zr3AlN is 5.97 g/cm³.
How many polymorphs of Zr3AlN are known?
5 structures of Zr3AlN are reported across 3 databases, spanning 1 distinct space group.
What elements does Zr3AlN contain?
Zr3AlN contains Al, N, and Zr (3 elements).
Where does the data for Zr3AlN come from?
Zr3AlN data is cross-referenced from materials_project, jarvis, mpaloe.
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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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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