MgTiO2
MgTiO2 is a semiconducting magnesium-titanium oxide that exists in multiple structural forms but is generally considered thermodynamically unstable.
About MgTiO2
MgTiO2 is a complex oxide material composed of magnesium, titanium, and oxygen. As a semiconducting compound, it represents an interesting subject for researchers investigating electronic properties within ternary oxide systems.
Despite its existence in multiple structural configurations across various databases, the material is characterized by its position above the thermodynamic hull. This suggests that it may be difficult to synthesize or maintain in a stable state under standard conditions compared to more common binary oxides.
Key Properties
Cross-validated computational properties for MgTiO2, 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 MgTiO2, 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 | 0.21 | 0.1490 | -7.680 | 3.88 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1640 | -7.665 | 4.48 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2331 | -7.596 | 3.73 |
| C2/m (No. 12) | monoclinic | 0.17 | 0.3292 | -7.499 | 3.86 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3486 | -7.480 | 3.43 |
| R3m (No. 160) | trigonal | 0.00 | 0.4591 | -7.370 | 3.73 |
| R3m (No. 160) | trigonal | 0.00 | 0.5111 | -7.318 | 3.09 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.7096 | -7.119 | 3.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.88 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.98 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.59 |
Frequently Asked Questions
Common questions about MgTiO2, answered from cross-validated data.
What is MgTiO2?
MgTiO2 is a semiconducting magnesium-titanium oxide that exists in multiple structural forms but is generally considered thermodynamically unstable.
What is the band gap of MgTiO2?
Is MgTiO2 a metal, semiconductor, or insulator?
Is MgTiO2 thermodynamically stable?
What is the crystal structure of MgTiO2?
What is the density of MgTiO2?
How many polymorphs of MgTiO2 are known?
What elements does MgTiO2 contain?
Where does the data for MgTiO2 come from?
How It Compares
As a unique ternary oxide phase, MgTiO2 occupies a specialized niche in materials science. Unlike more stable and widely utilized magnesium titanates, this specific stoichiometry is often studied to understand the limits of phase formation and the structural diversity possible within the magnesium-titanium-oxygen chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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