CaRuN2
Calcium ruthenium nitride is a ternary nitride material characterized by its specific crystalline structure. It is primarily studied in materials science research for its electronic and magnetic properties.
CaNRu
Overview
Key Properties
Cross-validated computational properties for CaRuN2, 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.
0.05 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.
0.147 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.
12
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaRuN2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.1473 | -7.398 | 6.06 |
| Pbca (No. 61) | orthorhombic | 0.05 | 0.1564 | -7.389 | 4.91 |
| Pm (No. 6) | Monoclinic | — | — | — | 2.94 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.33 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 6.32 |
| P2/m (No. 10) | Monoclinic | — | — | — | 5.07 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.81 |
| R-3m (No. 166) | Trigonal | — | — | — | 6.06 |
| R-3m (No. 166) | Trigonal | — | — | — | 6.17 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.96 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.69 |
Uses
Applications
Where CaRuN2 is used.
Solid-state chemistry researchFundamental electronic property studies
Reference
Frequently Asked Questions
Common questions about CaRuN2, answered from cross-validated data.
What is CaRuN2?
Calcium ruthenium nitride is a ternary nitride material characterized by its specific crystalline structure. It is primarily studied in materials science research for its electronic and magnetic properties.
More questions
What is CaRuN2 used for?
CaRuN2 is used in solid-state chemistry research and fundamental electronic property studies.
What is the band gap of CaRuN2?
CaRuN2 has a DFT-computed band gap of 0.05 eV across 12 reported structures.
Is CaRuN2 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is CaRuN2 thermodynamically stable?
CaRuN2 has a lowest energy above hull of 0.147 eV/atom (above hull).
What is the crystal structure of CaRuN2?
The lowest-energy reported polymorph of CaRuN2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of CaRuN2?
The computed density of the ground-state structure of CaRuN2 is 6.06 g/cm³.
How many polymorphs of CaRuN2 are known?
12 structures of CaRuN2 are reported across 3 databases, spanning 5 distinct space groups.
What elements does CaRuN2 contain?
CaRuN2 contains Ca, N, and Ru (3 elements).
Where does the data for CaRuN2 come from?
CaRuN2 data is cross-referenced from materials_project, mpaloe, jarvis.
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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