MgO
Magnesium oxide · Magnesia, Periclase
Magnesium oxide is a white, hygroscopic solid mineral that occurs naturally as periclase. It is widely utilized as a refractory material due to its high thermal stability and resistance to chemical degradation.
MgO
Overview
Key Properties
Cross-validated computational properties for Magnesium oxide, 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.
1.88–4.43 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
653
4 databases, 49 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of MgO. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for MgO, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 4.43 | 0.0000 | -6.328 | 3.63 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0432 | -6.284 | 3.60 |
| R-3m (No. 166) | trigonal | 3.89 | 0.0597 | -6.268 | 3.45 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0634 | -6.264 | 3.04 |
| Ibam (No. 72) | orthorhombic | 3.20 | 0.0920 | -6.236 | 2.97 |
| Ibam (No. 72) | orthorhombic | 3.06 | 0.1061 | -6.221 | 2.92 |
| P6/mcc (No. 192) | hexagonal | 3.02 | 0.1131 | -6.214 | 2.37 |
| P63mc (No. 186) | hexagonal | 3.37 | 0.1180 | -6.209 | 2.83 |
| P3m1 (No. 156) | trigonal | 3.41 | 0.1321 | -6.195 | 2.82 |
| Pm-3n (No. 223) | cubic | 2.88 | 0.1357 | -6.192 | 2.24 |
| P63mc (No. 186) | hexagonal | 3.42 | 0.1384 | -6.189 | 2.82 |
| Cm (No. 8) | monoclinic | 2.74 | 0.1536 | -6.174 | 2.40 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting MgO.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Magnesium oxide is used.
Refractory linings for furnacesElectrical insulationDietary supplementsIndustrial catalystsDesiccants
Reference
Frequently Asked Questions
Common questions about Magnesium oxide, answered from cross-validated data.
What is MgO?
Magnesium oxide is a white, hygroscopic solid mineral that occurs naturally as periclase. It is widely utilized as a refractory material due to its high thermal stability and resistance to chemical degradation.
More questions
What is MgO used for?
Magnesium oxide (MgO) is used in refractory linings for furnaces, electrical insulation, dietary supplements, industrial catalysts, and desiccants.
What is the band gap of MgO?
Magnesium oxide (MgO) has a DFT-computed band gap of 1.88–4.43 eV across 653 reported structures.
Is MgO a metal, semiconductor, or insulator?
With a wide band gap up to 4.43 eV it is an insulator / wide-band-gap material.
Is MgO thermodynamically stable?
Yes — Magnesium oxide (MgO) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MgO?
The lowest-energy reported polymorph of Magnesium oxide (MgO) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of MgO?
The computed density of the ground-state structure of Magnesium oxide (MgO) is 3.63 g/cm³.
How many polymorphs of MgO are known?
653 structures of MgO are reported across 4 databases, spanning 49 distinct space groups.
How is MgO synthesized?
Literature-reported routes for MgO include sol-gel (10 procedures documented).
What elements does MgO contain?
Magnesium oxide (MgO) contains Mg and O (2 elements).
Where does the data for MgO come from?
MgO data is cross-referenced from materials_project, cod.
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).
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