NaCrN
NaCrN is a semimetallic ternary nitride compound that is characterized by its metastable nature and structural complexity.
About NaCrN
NaCrN is a ternary nitride compound composed of sodium, chromium, and nitrogen. It exhibits a semimetallic electronic character, placing it in a unique position between traditional insulators and metallic conductors.
Due to its position above the thermodynamic hull, this material is considered metastable, representing a challenging synthetic target. It remains a subject of interest for researchers investigating the complex phase space of transition metal nitrides.
Key Properties
Cross-validated computational properties for NaCrN, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for NaCrN, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.08 | 0.3383 | -6.729 | 3.37 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.4827 | -6.585 | 2.97 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.37 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.41 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.44 |
| P63mc (No. 186) | — | — | — | — | — |
Frequently Asked Questions
Common questions about NaCrN, answered from cross-validated data.
What is NaCrN?
NaCrN is a semimetallic ternary nitride compound that is characterized by its metastable nature and structural complexity.
What is the band gap of NaCrN?
Is NaCrN a metal, semiconductor, or insulator?
Is NaCrN thermodynamically stable?
What is the crystal structure of NaCrN?
What is the density of NaCrN?
How many polymorphs of NaCrN are known?
What elements does NaCrN contain?
Where does the data for NaCrN come from?
How It Compares
As a member of the ternary nitride family, NaCrN occupies a niche role where its semimetallic nature distinguishes it from more common wide-gap insulating nitrides. While it lacks direct structural siblings in this context, its status as an above-hull phase highlights the inherent difficulty in stabilizing specific transition metal-nitrogen bonding environments.
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).
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