Ca2Ti3O8
Ca2Ti3O8 is a stable, semiconducting perovskite oxide used in materials research for its unique structural and electronic properties.
About Ca2Ti3O8
Ca2Ti3O8 is a thermodynamically stable perovskite oxide that occupies a distinct position on the convex hull of its chemical system. As a semiconducting material, it offers unique electronic characteristics that differentiate it from more common insulating titanates, making it a subject of interest for structural studies and materials design.
With multiple reported structures across major databases, this compound serves as a valuable model for understanding the complex phase behavior of calcium-based oxides. Its stability and electronic profile suggest potential utility in advanced thin-film applications and electronic component development where specific semiconducting performance is required.
Key Properties
Cross-validated computational properties for Ca2Ti3O8, 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.
Reported Structures
Lowest-energy structures reported for Ca2Ti3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.77 | 0.0000 | -8.731 | 3.63 |
| P63mc (No. 186) | hexagonal | 2.44 | 0.0942 | -8.637 | 3.42 |
| C2/m (No. 12) | — | — | — | — | — |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.42 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.71 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.56 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.49 |
| P63mc (No. 186) | Hexagonal | — | — | — | 3.58 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.62 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where Ca2Ti3O8 is used.
Frequently Asked Questions
Common questions about Ca2Ti3O8, answered from cross-validated data.
What is Ca2Ti3O8?
Ca2Ti3O8 is a stable, semiconducting perovskite oxide used in materials research for its unique structural and electronic properties.
What is Ca2Ti3O8 used for?
What is the band gap of Ca2Ti3O8?
Is Ca2Ti3O8 a metal, semiconductor, or insulator?
Is Ca2Ti3O8 thermodynamically stable?
What is the crystal structure of Ca2Ti3O8?
What is the density of Ca2Ti3O8?
How many polymorphs of Ca2Ti3O8 are known?
What elements does Ca2Ti3O8 contain?
Where does the data for Ca2Ti3O8 come from?
How It Compares
Within the perovskite oxides class.
Within the diverse family of perovskite oxides, Ca2Ti3O8 stands out for its specific stoichiometric arrangement compared to more widely recognized members like BaTiO3. While many perovskites in this class, such as LaNiO3 or LaMnO3, are frequently studied for their magnetic or metallic properties, Ca2Ti3O8 provides a stable, semiconducting alternative that highlights the structural versatility inherent in the titanate sub-group.
Related Compounds
Other Perovskite Oxides in the database.
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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