Ca7SnN6
This compound is a complex nitride containing calcium and tin. It is primarily studied by researchers in solid-state chemistry for its unique structural properties and potential electronic characteristics.
CaNSn
Overview
Key Properties
Cross-validated computational properties for Ca7SnN6, 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.
1.15 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.
0.035 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 Ca7SnN6, 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 | 1.15 | 0.0347 | -5.726 | 3.32 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.32 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.39 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 3.37 |
| Ibam (No. 72) | — | — | — | — | — |
Uses
Applications
Where Ca7SnN6 is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ca7SnN6, answered from cross-validated data.
What is Ca7SnN6?
This compound is a complex nitride containing calcium and tin. It is primarily studied by researchers in solid-state chemistry for its unique structural properties and potential electronic characteristics.
More questions
What is Ca7SnN6 used for?
Ca7SnN6 is used in materials science research and solid-state chemistry studies.
What is the band gap of Ca7SnN6?
Ca7SnN6 has a DFT-computed band gap of 1.15 eV across 5 reported structures.
Is Ca7SnN6 a metal, semiconductor, or insulator?
With a band gap up to 1.15 eV it is a semiconductor.
Is Ca7SnN6 thermodynamically stable?
Ca7SnN6 has a lowest energy above hull of 0.035 eV/atom (metastable).
What is the crystal structure of Ca7SnN6?
The lowest-energy reported polymorph of Ca7SnN6 is orthorhombic symmetry, space group Ibam (No. 72).
What is the density of Ca7SnN6?
The computed density of the ground-state structure of Ca7SnN6 is 3.32 g/cm³.
How many polymorphs of Ca7SnN6 are known?
5 structures of Ca7SnN6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca7SnN6 contain?
Ca7SnN6 contains Ca, N, and Sn (3 elements).
Where does the data for Ca7SnN6 come from?
Ca7SnN6 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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