Ca4Sb2O
Ca4Sb2O is a thermodynamically stable semiconductor composed of calcium, antimony, and oxygen that is currently being studied for its electronic properties.
About Ca4Sb2O
Ca4Sb2O is a thermodynamically stable inorganic compound composed of calcium, antimony, and oxygen. As a member of a specialized class of semiconducting materials, it occupies a unique position on the convex hull, indicating significant structural robustness under standard conditions.
Its electronic character makes it a subject of interest for researchers exploring novel semiconductors. With multiple reported structures across various databases, this material is increasingly recognized for its potential utility in specialized electronic and optoelectronic applications.
Key Properties
Cross-validated computational properties for Ca4Sb2O, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ca4Sb2O. 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 Ca4Sb2O, 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. |
|---|---|---|---|---|---|
| — | — | 0.99 | 0.0000 | -1.708 | — |
| I4/mmm (No. 139) | tetragonal | 0.95 | 0.0000 | -1.796 | — |
| I4/mmm (No. 139) | tetragonal | 0.91 | 0.0000 | -4.760 | 3.87 |
| — | — | 1.08 | 0.0001 | -1.708 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.90 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.89 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.88 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 3.83 |
Applications
Where Ca4Sb2O is used.
Frequently Asked Questions
Common questions about Ca4Sb2O, answered from cross-validated data.
What is Ca4Sb2O?
Ca4Sb2O is a thermodynamically stable semiconductor composed of calcium, antimony, and oxygen that is currently being studied for its electronic properties.
What is Ca4Sb2O used for?
What is the band gap of Ca4Sb2O?
Is Ca4Sb2O a metal, semiconductor, or insulator?
Is Ca4Sb2O thermodynamically stable?
What is the crystal structure of Ca4Sb2O?
How many polymorphs of Ca4Sb2O are known?
What elements does Ca4Sb2O contain?
Where does the data for Ca4Sb2O come from?
How It Compares
As a distinct member of its chemical family, Ca4Sb2O serves as a baseline for understanding the interplay between alkaline earth metals and pnictogen-oxide frameworks. Its stability and semiconducting nature position it as a foundational material for future investigations into complex ternary systems.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze Ca4Sb2O in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →