Ca2Sb
Ca2Sb is a thermodynamically stable metallic binary compound composed of calcium and antimony.
About Ca2Sb
Ca2Sb is a metallic compound formed from calcium and antimony that sits firmly on the convex hull, indicating high thermodynamic stability. Its electronic character is defined by a lack of a band gap, classifying it as a metal rather than a semiconductor or insulator.
This material is notable for its structural complexity, as evidenced by the high number of reported structures across major databases. It serves as a significant subject for researchers investigating the phase stability and bonding interactions within binary calcium-antimony systems.
Key Properties
Cross-validated computational properties for Ca2Sb, 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 Ca2Sb. 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 Ca2Sb, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -3.659 | 3.53 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -0.980 | — |
| — | — | 0.00 | 0.0000 | -0.898 | — |
| — | — | 0.00 | 0.0000 | -0.898 | — |
| — | — | 0.00 | 0.0935 | -0.804 | — |
| — | — | 0.00 | 0.1041 | -0.794 | — |
| — | — | 0.00 | 0.7960 | -0.102 | — |
| — | — | 0.00 | 0.8822 | -0.016 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.71 |
| Pm (No. 6) | monoclinic | — | — | — | 2.59 |
| P1 (No. 1) | triclinic | — | — | — | 2.44 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.16 |
Applications
Where Ca2Sb is used.
Frequently Asked Questions
Common questions about Ca2Sb, answered from cross-validated data.
What is Ca2Sb?
Ca2Sb is a thermodynamically stable metallic binary compound composed of calcium and antimony.
What is Ca2Sb used for?
What is the band gap of Ca2Sb?
Is Ca2Sb a metal, semiconductor, or insulator?
Is Ca2Sb thermodynamically stable?
What is the crystal structure of Ca2Sb?
What is the density of Ca2Sb?
How many polymorphs of Ca2Sb are known?
What elements does Ca2Sb contain?
Where does the data for Ca2Sb come from?
How It Compares
As a stable binary metallic phase, Ca2Sb represents a foundational point of reference for understanding the structural landscape of calcium-antimony compounds, providing a benchmark for stability and electronic behavior in this chemical space.
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.
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