CaSeO4
calcium selenate · calcium selenate(VI)
Calcium selenate is a stable, insulating inorganic compound composed of calcium, selenium, and oxygen.
About calcium selenate
Calcium selenate is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a wide-gap material, it maintains structural integrity under standard conditions, positioning it as a distinct subject for solid-state research.
With numerous reported structures across major databases, this compound is a well-documented example of a metal selenate. Its stability and electronic profile make it a significant reference point for understanding the behavior of alkaline earth metal oxoanion salts.
Key Properties
Cross-validated computational properties for calcium selenate, 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 CaSeO4. 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 CaSeO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.32 | 0.0000 | -1.767 | — |
| I41/a (No. 88) | tetragonal | 3.26 | 0.0000 | -6.331 | 4.08 |
| Cmce (No. 64) | orthorhombic | 4.42 | 0.0021 | -6.329 | 3.66 |
| — | — | 3.66 | 0.0068 | -1.928 | — |
| P21/c (No. 14) | monoclinic | 3.41 | 0.0095 | -6.321 | 3.85 |
| — | — | 3.89 | 0.0139 | -1.921 | — |
| — | — | 3.67 | 0.0142 | -1.921 | — |
| — | — | 3.58 | 0.0174 | -1.918 | — |
| — | — | 3.52 | 0.0195 | -1.916 | — |
| P21/c (No. 14) | monoclinic | 3.48 | 0.0368 | -6.294 | 3.47 |
| P21/c (No. 14) | monoclinic | 0.70 | 0.4951 | -5.836 | 3.02 |
| Cmce (No. 64) | orthorhombic | — | — | — | 3.47 |
Applications
Where calcium selenate is used.
Frequently Asked Questions
Common questions about calcium selenate, answered from cross-validated data.
What is CaSeO4?
Calcium selenate is a stable, insulating inorganic compound composed of calcium, selenium, and oxygen.
What is CaSeO4 used for?
What is the band gap of CaSeO4?
Is CaSeO4 a metal, semiconductor, or insulator?
Is CaSeO4 thermodynamically stable?
What is the crystal structure of CaSeO4?
How many polymorphs of CaSeO4 are known?
What elements does CaSeO4 contain?
Where does the data for CaSeO4 come from?
How It Compares
As a stable, wide-gap insulator, calcium selenate serves as a fundamental reference point for the broader class of metal selenates, providing insights into the structural diversity of these inorganic salts.
Data sources & attribution
- 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)
- 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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