Ca7ZrN6
This compound is a complex nitride containing calcium and zirconium. It is primarily studied for its structural properties and potential role in materials science research regarding advanced ceramic precursors.
CaNZr
Overview
Key Properties
Cross-validated computational properties for Ca7ZrN6, 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.
1.19 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.
0.058 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.
Metastable
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 Ca7ZrN6, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 1.19 | 0.0579 | -10.203 | 3.07 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.07 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.13 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.10 |
| Ibam (No. 72) | — | — | — | — | — |
Uses
Applications
Where Ca7ZrN6 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ca7ZrN6, answered from cross-validated data.
What is Ca7ZrN6?
This compound is a complex nitride containing calcium and zirconium. It is primarily studied for its structural properties and potential role in materials science research regarding advanced ceramic precursors.
More questions
What is Ca7ZrN6 used for?
Ca7ZrN6 is used in materials science research and solid-state chemistry studies.
What is the band gap of Ca7ZrN6?
Ca7ZrN6 has a DFT-computed band gap of 1.19 eV across 5 reported structures.
Is Ca7ZrN6 a metal, semiconductor, or insulator?
With a band gap up to 1.19 eV it is a semiconductor.
Is Ca7ZrN6 thermodynamically stable?
Ca7ZrN6 has a lowest energy above hull of 0.058 eV/atom (metastable).
What is the crystal structure of Ca7ZrN6?
The lowest-energy reported polymorph of Ca7ZrN6 is orthorhombic symmetry, space group Ibam (No. 72).
What is the density of Ca7ZrN6?
The computed density of the ground-state structure of Ca7ZrN6 is 3.07 g/cm³.
How many polymorphs of Ca7ZrN6 are known?
5 structures of Ca7ZrN6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca7ZrN6 contain?
Ca7ZrN6 contains Ca, N, and Zr (3 elements).
Where does the data for Ca7ZrN6 come from?
Ca7ZrN6 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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