CaHN
calcium imide · calcium nitride hydride
Calcium imide is a chemical compound containing calcium, nitrogen, and hydrogen. It is primarily studied for its potential role in hydrogen storage systems and as a precursor in the synthesis of various nitrogen-containing materials.
Key Properties
Cross-validated computational properties for calcium imide, 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 CaHN, 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. |
|---|---|---|---|---|---|
| I4mm (No. 107) | tetragonal | 2.19 | 0.0000 | -7.434 | 2.59 |
| I4mm (No. 107) | — | — | — | — | — |
| Pmma (No. 51) | Orthorhombic | — | — | — | 2.20 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 1.92 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.46 |
| Pmma (No. 51) | Orthorhombic | — | — | — | 3.46 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.61 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.83 |
Applications
Where calcium imide is used.
Frequently Asked Questions
Common questions about calcium imide, answered from cross-validated data.
What is CaHN?
Calcium imide is a chemical compound containing calcium, nitrogen, and hydrogen. It is primarily studied for its potential role in hydrogen storage systems and as a precursor in the synthesis of various nitrogen-containing materials.
What is CaHN used for?
What is the band gap of CaHN?
Is CaHN a metal, semiconductor, or insulator?
Is CaHN thermodynamically stable?
What is the crystal structure of CaHN?
What is the density of CaHN?
How many polymorphs of CaHN are known?
What elements does CaHN contain?
Where does the data for CaHN come from?
Related Compounds
Other Hydrogen Storage Hydrides 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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