Ca2SbN3
Ca2SbN3 is a semiconducting ternary nitride compound composed of calcium, antimony, and nitrogen that exhibits metastable thermodynamic characteristics.
About Ca2SbN3
Ca2SbN3 is a complex ternary nitride composed of calcium, antimony, and nitrogen. As a semiconducting material, it represents a niche area of inorganic chemistry where the interplay between pnictogens and alkaline earth metals creates unique electronic environments.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable under standard conditions. Its existence in multiple reported structures highlights the structural diversity possible within this specific chemical system, making it a subject of interest for fundamental materials research.
Key Properties
Cross-validated computational properties for Ca2SbN3, 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 Ca2SbN3, 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/c (No. 15) | monoclinic | 1.24 | 0.1546 | -6.112 | 4.09 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.70 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.05 |
| C2/c (No. 15) | — | — | — | — | — |
Frequently Asked Questions
Common questions about Ca2SbN3, answered from cross-validated data.
What is Ca2SbN3?
Ca2SbN3 is a semiconducting ternary nitride compound composed of calcium, antimony, and nitrogen that exhibits metastable thermodynamic characteristics.
What is the band gap of Ca2SbN3?
Is Ca2SbN3 a metal, semiconductor, or insulator?
Is Ca2SbN3 thermodynamically stable?
What is the crystal structure of Ca2SbN3?
What is the density of Ca2SbN3?
How many polymorphs of Ca2SbN3 are known?
What elements does Ca2SbN3 contain?
Where does the data for Ca2SbN3 come from?
How It Compares
As a specialized ternary nitride, Ca2SbN3 occupies a unique space in materials science, serving as a representative example of the challenges and opportunities in synthesizing complex nitrogen-based compounds that do not exist in a perfectly stable ground state.
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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