MgSeO3
magnesium selenite
Magnesium selenite is a stable, insulating magnesium-based selenium oxide used in fundamental materials research.
About magnesium selenite
Magnesium selenite is a stable inorganic compound composed of magnesium, selenium, and oxygen. As a wide-gap insulator, it exhibits distinct electronic characteristics that make it a subject of interest for fundamental solid-state research and structural characterization studies.
Its position on the convex hull confirms its thermodynamic stability, indicating a robust atomic arrangement. With multiple reported structures across research databases, this compound serves as a key reference point for understanding the bonding and coordination environments within metal selenite systems.
Key Properties
Cross-validated computational properties for magnesium selenite, 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 MgSeO3. 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 MgSeO3, 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. |
|---|---|---|---|---|---|
| — | — | 4.22 | 0.0000 | -1.879 | — |
| Pnma (No. 62) | orthorhombic | 4.15 | 0.0000 | -1.786 | — |
| Pnma (No. 62) | orthorhombic | 4.00 | 0.0000 | -6.019 | 4.43 |
| — | — | 3.99 | 0.0098 | -1.870 | — |
| — | — | 0.00 | 0.4858 | -1.394 | — |
| — | — | 0.00 | 1.3243 | -0.555 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.25 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.35 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.53 |
Applications
Where magnesium selenite is used.
Frequently Asked Questions
Common questions about magnesium selenite, answered from cross-validated data.
What is MgSeO3?
Magnesium selenite is a stable, insulating magnesium-based selenium oxide used in fundamental materials research.
What is MgSeO3 used for?
What is the band gap of MgSeO3?
Is MgSeO3 a metal, semiconductor, or insulator?
Is MgSeO3 thermodynamically stable?
What is the crystal structure of MgSeO3?
How many polymorphs of MgSeO3 are known?
What elements does MgSeO3 contain?
Where does the data for MgSeO3 come from?
How It Compares
As a distinct member of the metal selenite family, magnesium selenite serves as a foundational example of a stable, insulating ternary oxide. It provides a baseline for comparing the structural and electronic behaviors of alkaline earth metal selenites, helping to define the broader trends in stability and coordination geometry within this class of materials.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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