Ca2Se3O8
Ca2Se3O8 is a thermodynamically stable calcium selenate compound that acts as a wide-band-gap insulator.
About Ca2Se3O8
Ca2Se3O8 is a calcium-based oxoselenium compound characterized by its wide-band-gap insulating electronic profile. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within the calcium-selenium-oxygen chemical system.
This material is of interest for fundamental structural studies due to its presence across multiple independent databases. Its insulating nature and stable composition make it a subject of interest for researchers investigating the properties of complex alkaline-earth metal chalcogenates.
Key Properties
Cross-validated computational properties for Ca2Se3O8, 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 Ca2Se3O8. 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 Ca2Se3O8, 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. |
|---|---|---|---|---|---|
| — | — | 3.49 | 0.0000 | -1.901 | — |
| P-1 (No. 2) | triclinic | 3.43 | 0.0000 | -6.233 | 3.78 |
| P-1 (No. 2) | triclinic | 3.32 | 0.0000 | -1.764 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.59 |
| P-1 (No. 2) | triclinic | — | — | — | 3.66 |
| P-1 (No. 2) | triclinic | — | — | — | 3.83 |
Applications
Where Ca2Se3O8 is used.
Frequently Asked Questions
Common questions about Ca2Se3O8, answered from cross-validated data.
What is Ca2Se3O8?
Ca2Se3O8 is a thermodynamically stable calcium selenate compound that acts as a wide-band-gap insulator.
What is Ca2Se3O8 used for?
What is the band gap of Ca2Se3O8?
Is Ca2Se3O8 a metal, semiconductor, or insulator?
Is Ca2Se3O8 thermodynamically stable?
What is the crystal structure of Ca2Se3O8?
What is the density of Ca2Se3O8?
How many polymorphs of Ca2Se3O8 are known?
What elements does Ca2Se3O8 contain?
Where does the data for Ca2Se3O8 come from?
How It Compares
As a distinct member of the calcium-selenium-oxygen system, Ca2Se3O8 serves as a stable reference point for understanding the structural diversity of complex selenates. It occupies a unique position in the landscape of these compounds, providing a benchmark for thermodynamic stability in materials that exhibit insulating behavior.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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