CaTiSiO5
Titanite · Sphene
Titanite is a stable, naturally occurring calcium titanium silicate mineral that functions as a semiconductor.
About Titanite
CaTiSiO5, widely known as titanite or sphene, is a naturally occurring silicate mineral that sits firmly on the thermodynamic convex hull. As a member of the broader titanate family, it exhibits semiconducting electronic characteristics that distinguish it from the more common insulating titanates.
This material is highly valued for its structural versatility, evidenced by its extensive representation in crystallographic databases. Its stability and unique lattice configuration make it a subject of significant interest in geochemical research and materials science applications involving complex oxide frameworks.
Key Properties
Cross-validated computational properties for Titanite, 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 CaTiSiO5, 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 | 2.99 | 0.0000 | -8.484 | 3.42 |
| C2/c (No. 15) | monoclinic | 2.94 | 0.0001 | -8.484 | 3.52 |
| P21/c (No. 14) | monoclinic | 1.47 | 1.0606 | -7.424 | 2.44 |
| No. 0 | unknown | — | — | — | 0.90 |
| No. 0 | unknown | — | — | — | 0.88 |
| No. 0 | unknown | — | — | — | 0.88 |
| No. 0 | unknown | — | — | — | 0.89 |
| No. 0 | unknown | — | — | — | 0.89 |
| No. 0 | unknown | — | — | — | 0.89 |
| No. 0 | unknown | — | — | — | 0.89 |
| No. 0 | unknown | — | — | — | 0.90 |
| No. 0 | unknown | — | — | — | 0.90 |
Applications
Where Titanite is used.
Frequently Asked Questions
Common questions about Titanite, answered from cross-validated data.
What is CaTiSiO5?
Titanite is a stable, naturally occurring calcium titanium silicate mineral that functions as a semiconductor.
What is CaTiSiO5 used for?
What is the band gap of CaTiSiO5?
Is CaTiSiO5 a metal, semiconductor, or insulator?
Is CaTiSiO5 thermodynamically stable?
What is the crystal structure of CaTiSiO5?
What is the density of CaTiSiO5?
How many polymorphs of CaTiSiO5 are known?
What elements does CaTiSiO5 contain?
Where does the data for CaTiSiO5 come from?
How It Compares
Within the perovskite titanates class.
While titanite shares the titanate classification with prominent ferroelectric materials like BaTiO3 and SrTiO3, it is structurally distinct due to the inclusion of the silicate group within its lattice. Unlike the simple perovskite structures of CaTiO3 or SrTiO3, CaTiSiO5 incorporates silicon, which modifies its electronic behavior and physical properties compared to its purely titanate siblings.
Related Compounds
Other Perovskite Titanates 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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