CaSeO3
calcium selenite · calcium trioxoselenate
Calcium selenite is a stable, insulating inorganic compound composed of calcium, selenium, and oxygen.
About calcium selenite
Calcium selenite is a stable inorganic compound that exists as a wide-gap insulator. Its presence on the thermodynamic convex hull indicates a high level of structural stability, making it a reliable subject for fundamental materials research.
With multiple reported structures across various databases, this compound is well-characterized in the scientific literature. Its insulating nature and stable configuration provide a foundation for understanding the behavior of selenium-based oxoanion systems in solid-state chemistry.
Key Properties
Cross-validated computational properties for calcium selenite, 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 CaSeO3. 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 CaSeO3, 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. |
|---|---|---|---|---|---|
| — | — | 4.39 | 0.0000 | -2.146 | — |
| P21/c (No. 14) | monoclinic | 4.36 | 0.0000 | -2.041 | — |
| P21/c (No. 14) | monoclinic | 4.24 | 0.0000 | -6.376 | 3.90 |
| Pnma (No. 62) | orthorhombic | 4.18 | 0.0115 | -2.030 | — |
| Pnma (No. 62) | orthorhombic | 4.14 | 0.0218 | -6.354 | 3.84 |
| — | — | 3.36 | 0.0467 | -2.100 | — |
| — | — | 0.21 | 0.3834 | -1.763 | — |
| — | — | 0.21 | 0.4003 | -1.746 | — |
| — | — | 0.00 | 0.4619 | -1.685 | — |
| — | — | 0.00 | 0.4632 | -1.683 | — |
| — | — | 0.00 | 0.4667 | -1.680 | — |
| — | — | 0.00 | 0.5116 | -1.635 | — |
Applications
Where calcium selenite is used.
Frequently Asked Questions
Common questions about calcium selenite, answered from cross-validated data.
What is CaSeO3?
Calcium selenite is a stable, insulating inorganic compound composed of calcium, selenium, and oxygen.
What is CaSeO3 used for?
What is the band gap of CaSeO3?
Is CaSeO3 a metal, semiconductor, or insulator?
Is CaSeO3 thermodynamically stable?
What is the crystal structure of CaSeO3?
How many polymorphs of CaSeO3 are known?
What elements does CaSeO3 contain?
Where does the data for CaSeO3 come from?
How It Compares
As a stable, well-documented inorganic compound, calcium selenite serves as a representative example of its class, providing a benchmark for the structural and electronic behavior of alkaline earth metal selenites.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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