CaTiO2
CaTiO2 is a semimetallic perovskite oxide characterized by a complex structural landscape and a metastable thermodynamic state.
About CaTiO2
CaTiO2 is an intriguing member of the perovskite oxide family, characterized by a near-zero-gap electronic structure that suggests semimetallic behavior. Its composition of calcium, titanium, and oxygen places it in a class of materials widely investigated for their diverse physical properties and structural versatility.
As a material that sits above the thermodynamic hull, CaTiO2 represents a challenging phase in solid-state chemistry. Despite its likely instability under standard conditions, it remains a subject of interest in computational materials science, with numerous structural configurations documented across various databases.
Key Properties
Cross-validated computational properties for CaTiO2, aggregated across 4 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 CaTiO2, 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 | 0.02 | 0.1562 | -7.900 | 3.83 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2560 | -7.800 | 3.60 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3201 | -7.736 | 3.39 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3794 | -7.677 | 3.23 |
| P1 (No. 1) | triclinic | 0.00 | 0.4168 | -7.639 | 3.10 |
| P-1 (No. 2) | triclinic | 0.00 | 0.6196 | -7.437 | 3.60 |
| No. 0 | unknown | — | — | — | 0.86 |
| No. 0 | unknown | — | — | — | 0.89 |
| C2/m (No. 12) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.87 |
| No. 0 | unknown | — | — | — | 0.89 |
| No. 0 | unknown | — | — | — | 0.89 |
Frequently Asked Questions
Common questions about CaTiO2, answered from cross-validated data.
What is CaTiO2?
CaTiO2 is a semimetallic perovskite oxide characterized by a complex structural landscape and a metastable thermodynamic state.
What is the band gap of CaTiO2?
Is CaTiO2 a metal, semiconductor, or insulator?
Is CaTiO2 thermodynamically stable?
What is the crystal structure of CaTiO2?
What is the density of CaTiO2?
How many polymorphs of CaTiO2 are known?
What elements does CaTiO2 contain?
Where does the data for CaTiO2 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly stable and widely utilized BaTiO3, which serves as a cornerstone for ferroelectric applications, CaTiO2 exhibits a more precarious thermodynamic profile. While materials like LaMnO3 or LaFeO3 are frequently studied for their robust magnetic and catalytic properties, CaTiO2 is distinguished by its distinct electronic nature, positioning it as a unique, albeit less conventional, entry compared to the more established perovskite oxides.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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