MgTi2O5
karrooite · magnesium dititanate
MgTi2O5 is a stable, insulating magnesium titanium oxide used in materials research.
About karrooite
MgTi2O5 is a thermodynamically stable oxide that occupies a position on the convex hull, indicating significant structural robustness. As a wide-gap insulator, it exhibits electronic characteristics typical of stable ternary oxides, making it a subject of interest for fundamental materials research.
With numerous reported structures across major databases, this compound is well-characterized in the scientific literature. Its stability and insulating nature allow it to serve as a model system for understanding the interplay between magnesium and titanium in complex oxide networks.
Key Properties
Cross-validated computational properties for karrooite, 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 MgTi2O5. 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 MgTi2O5, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 2.72 | 0.0000 | -8.693 | 3.65 |
| — | — | 2.68 | 0.0000 | -3.209 | — |
| P21 (No. 4) | monoclinic | 2.84 | 0.0007 | -8.692 | 3.55 |
| Cmcm (No. 63) | orthorhombic | 2.73 | 0.0103 | -3.220 | — |
| Cmc21 (No. 36) | orthorhombic | 2.74 | 0.0223 | -8.670 | 3.55 |
| Cmcm (No. 63) | orthorhombic | 2.70 | 0.0711 | -8.622 | 3.06 |
| Cmcm (No. 63) | orthorhombic | 2.60 | 0.1144 | -3.116 | — |
| Pmmn (No. 59) | orthorhombic | 2.92 | 0.1420 | -8.551 | 3.36 |
| Pmmn (No. 59) | orthorhombic | 2.97 | 0.1703 | -3.060 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.63 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.81 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.70 |
Synthesis Routes
Literature-extracted synthesis procedures targeting MgTi2O5.
Applications
Where karrooite is used.
Frequently Asked Questions
Common questions about karrooite, answered from cross-validated data.
What is MgTi2O5?
MgTi2O5 is a stable, insulating magnesium titanium oxide used in materials research.
What is MgTi2O5 used for?
What is the band gap of MgTi2O5?
Is MgTi2O5 a metal, semiconductor, or insulator?
Is MgTi2O5 thermodynamically stable?
What is the crystal structure of MgTi2O5?
What is the density of MgTi2O5?
How many polymorphs of MgTi2O5 are known?
How is MgTi2O5 synthesized?
What elements does MgTi2O5 contain?
Where does the data for MgTi2O5 come from?
How It Compares
As a stable ternary oxide, MgTi2O5 represents a foundational material within the magnesium-titanium-oxygen system, serving as a benchmark for structural studies of related mixed-metal oxides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze MgTi2O5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →