Ca2Se3O8
This compound is a calcium selenate mineral phase that forms part of complex inorganic oxide systems. It is primarily studied for its structural properties and potential roles in solid-state chemistry research.
CaOSe
Overview
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.
3.43 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 3.43 | 0.0000 | -6.233 | 3.78 |
| P-1 (No. 2) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.59 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.66 |
Uses
Applications
Where Ca2Se3O8 is used.
Solid-state chemistry researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about Ca2Se3O8, answered from cross-validated data.
What is Ca2Se3O8?
This compound is a calcium selenate mineral phase that forms part of complex inorganic oxide systems. It is primarily studied for its structural properties and potential roles in solid-state chemistry research.
More questions
What is Ca2Se3O8 used for?
Ca2Se3O8 is used in solid-state chemistry research and materials science studies.
What is the band gap of Ca2Se3O8?
Ca2Se3O8 has a DFT-computed band gap of 3.43 eV across 5 reported structures.
Is Ca2Se3O8 a metal, semiconductor, or insulator?
With a wide band gap up to 3.43 eV it is an insulator / wide-band-gap material.
Is Ca2Se3O8 thermodynamically stable?
Yes — Ca2Se3O8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ca2Se3O8?
The lowest-energy reported polymorph of Ca2Se3O8 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Ca2Se3O8?
The computed density of the ground-state structure of Ca2Se3O8 is 3.78 g/cm³.
How many polymorphs of Ca2Se3O8 are known?
5 structures of Ca2Se3O8 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ca2Se3O8 contain?
Ca2Se3O8 contains Ca, O, and Se (3 elements).
Where does the data for Ca2Se3O8 come from?
Ca2Se3O8 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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