Ca5Sb3
Ca5Sb3 is a stable, semiconducting binary intermetallic compound formed from calcium and antimony.
About Ca5Sb3
Ca5Sb3 is a thermodynamically stable intermetallic compound composed of calcium and antimony. As a member of the calcium-antimony binary system, it sits securely on the convex hull, indicating robust structural stability that makes it a subject of interest for fundamental solid-state research. Its electronic character is defined as semiconducting, positioning it as a material of interest for exploring charge transport in pnictide-based systems. With multiple reported structures across various databases, it represents a well-documented phase within its chemical family. This compound is primarily utilized in academic and laboratory settings to study the relationship between stoichiometry and electronic properties in binary intermetallics.
Key Properties
Cross-validated computational properties for Ca5Sb3, aggregated across 5 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 Ca5Sb3. 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 Ca5Sb3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.24 | 0.0000 | -3.860 | 3.75 |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0000 | -1.078 | — |
| — | — | 0.00 | 0.0000 | -0.998 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0076 | -1.071 | — |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0116 | -3.848 | 3.77 |
| — | — | 0.00 | 0.0119 | -0.986 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.29 |
| Pm (No. 6) | monoclinic | — | — | — | 3.79 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 3.78 |
| Pm (No. 6) | monoclinic | — | — | — | 3.88 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 3.78 |
| P63/mcm (No. 193) | hexagonal | — | — | — | 3.79 |
Applications
Where Ca5Sb3 is used.
Frequently Asked Questions
Common questions about Ca5Sb3, answered from cross-validated data.
What is Ca5Sb3?
Ca5Sb3 is a stable, semiconducting binary intermetallic compound formed from calcium and antimony.
What is Ca5Sb3 used for?
What is the band gap of Ca5Sb3?
Is Ca5Sb3 a metal, semiconductor, or insulator?
Is Ca5Sb3 thermodynamically stable?
What is the crystal structure of Ca5Sb3?
How many polymorphs of Ca5Sb3 are known?
What elements does Ca5Sb3 contain?
Where does the data for Ca5Sb3 come from?
How It Compares
As a stable binary phase, Ca5Sb3 serves as a foundational reference point for understanding the diverse structural landscape of calcium-antimony compounds. While it lacks direct siblings in this specific context, its position on the convex hull highlights its significance as a preferred phase compared to less stable stoichiometric variations within the same elemental system.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze Ca5Sb3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →