CaMoN3
Calcium molybdenum nitride is a ternary nitride material characterized by its specific crystalline structure. It is primarily investigated in materials science research for its potential electronic and magnetic properties.
CaMoN
Overview
Key Properties
Cross-validated computational properties for CaMoN3, aggregated across 5 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.
0.87 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.
0.000 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)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
19
5 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CaMoN3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.87 | 0.0000 | -8.365 | 4.22 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0268 | -8.339 | 3.75 |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.0469 | -8.319 | 4.40 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.80 |
| — | — | — | — | — | 4.75 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.90 |
| P2/m (No. 10) | Monoclinic | — | — | — | 3.75 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 4.49 |
| — | — | — | — | — | 4.60 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 4.40 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.11 |
| — | — | — | — | — | 5.81 |
Uses
Applications
Where CaMoN3 is used.
Solid-state researchMaterials science exploration
Reference
Frequently Asked Questions
Common questions about CaMoN3, answered from cross-validated data.
What is CaMoN3?
Calcium molybdenum nitride is a ternary nitride material characterized by its specific crystalline structure. It is primarily investigated in materials science research for its potential electronic and magnetic properties.
More questions
What is CaMoN3 used for?
CaMoN3 is used in solid-state research and materials science exploration.
What is the band gap of CaMoN3?
CaMoN3 has a DFT-computed band gap of 0.87 eV across 19 reported structures.
Is CaMoN3 a metal, semiconductor, or insulator?
With a band gap up to 0.87 eV it is a semiconductor.
Is CaMoN3 thermodynamically stable?
Yes — CaMoN3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaMoN3?
The lowest-energy reported polymorph of CaMoN3 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of CaMoN3?
The computed density of the ground-state structure of CaMoN3 is 4.22 g/cm³.
How many polymorphs of CaMoN3 are known?
19 structures of CaMoN3 are reported across 5 databases, spanning 3 distinct space groups.
What elements does CaMoN3 contain?
CaMoN3 contains Ca, Mo, and N (3 elements).
Where does the data for CaMoN3 come from?
CaMoN3 data is cross-referenced from materials_project, mpaloe, omat24, jarvis, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- alexandria — Data from alexandria.
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