Ca3Sb2
Ca3Sb2 is a semimetallic binary compound composed of calcium and antimony that exhibits complex structural behavior.
About Ca3Sb2
Ca3Sb2 is a calcium antimonide characterized by its near-zero-gap electronic structure, placing it in the regime of semimetals. Due to its unique electronic configuration, it serves as a subject of interest for fundamental studies in condensed matter physics and potential electronic applications.
While it exhibits significant structural diversity with numerous reported phases, it is noted for being thermodynamically metastable relative to other competing phases in the calcium-antimony system. This instability highlights the complex synthesis requirements often associated with such binary compounds.
Key Properties
Cross-validated computational properties for Ca3Sb2, aggregated across 4 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca3Sb2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Ca3Sb2, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.09 | 0.4212 | -3.527 | 3.14 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.64 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.23 |
| R-3m (No. 166) | Trigonal | — | — | — | 3.24 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.70 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.29 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.84 |
| No. 0 | unknown | — | — | — | 1.68 |
Applications
Where Ca3Sb2 is used.
Frequently Asked Questions
Common questions about Ca3Sb2, answered from cross-validated data.
What is Ca3Sb2?
Ca3Sb2 is a semimetallic binary compound composed of calcium and antimony that exhibits complex structural behavior.
What is Ca3Sb2 used for?
What is the band gap of Ca3Sb2?
Is Ca3Sb2 a metal, semiconductor, or insulator?
Is Ca3Sb2 thermodynamically stable?
What is the crystal structure of Ca3Sb2?
What is the density of Ca3Sb2?
How many polymorphs of Ca3Sb2 are known?
What elements does Ca3Sb2 contain?
Where does the data for Ca3Sb2 come from?
How It Compares
As a binary antimonide, Ca3Sb2 represents a specific point in the phase space of alkaline-earth pnictides. Without direct structural siblings in this specific dataset, it stands as a representative of the challenges inherent in synthesizing and stabilizing semimetallic phases that lie above the thermodynamic 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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze Ca3Sb2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →