MgSeO4
magnesium selenate · magnesium monoselenate
Magnesium selenate is a stable, insulating inorganic salt composed of magnesium, selenium, and oxygen.
About magnesium selenate
Magnesium selenate is a chemically robust inorganic compound that sits firmly on the convex hull, indicating high thermodynamic stability. As a wide-gap insulator, it exhibits limited electronic conductivity, which is characteristic of its ionic bonding nature. Its structural versatility is highlighted by a significant number of reported configurations across various materials databases.
This compound serves as an important representative of the selenate family, offering a stable platform for studying magnesium-based salts. Its insulating character and structural reliability make it a subject of interest for researchers investigating the fundamental properties of metal-chalcogen-oxygen systems.
Key Properties
Cross-validated computational properties for magnesium selenate, 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 MgSeO4. 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 MgSeO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.40 | 0.0000 | -1.690 | — |
| Cmcm (No. 63) | orthorhombic | 3.10 | 0.0000 | -1.519 | — |
| Cmcm (No. 63) | orthorhombic | 2.87 | 0.0000 | -6.024 | 3.84 |
| Pnma (No. 62) | orthorhombic | 3.13 | 0.0018 | -6.022 | 3.73 |
| — | — | 3.12 | 0.0029 | -1.687 | — |
| Pnma (No. 62) | orthorhombic | 3.37 | 0.0036 | -1.515 | — |
| I-4 (No. 82) | tetragonal | 3.81 | 0.1103 | -1.409 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.62 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.53 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.62 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.79 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.72 |
Applications
Where magnesium selenate is used.
Frequently Asked Questions
Common questions about magnesium selenate, answered from cross-validated data.
What is MgSeO4?
Magnesium selenate is a stable, insulating inorganic salt composed of magnesium, selenium, and oxygen.
What is MgSeO4 used for?
What is the band gap of MgSeO4?
Is MgSeO4 a metal, semiconductor, or insulator?
Is MgSeO4 thermodynamically stable?
What is the crystal structure of MgSeO4?
How many polymorphs of MgSeO4 are known?
What elements does MgSeO4 contain?
Where does the data for MgSeO4 come from?
How It Compares
As a standalone representative of its class within this context, magnesium selenate serves as a foundational benchmark for understanding the stability and electronic behavior of magnesium-based oxyanion compounds.
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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