BaMgO2
BaMgO2 is a metastable, wide-band-gap insulating oxide containing barium and magnesium.
About BaMgO2
BaMgO2 is an insulating oxide composed of barium, magnesium, and oxygen. As a wide-band-gap material, it exhibits electronic properties characteristic of dielectric compounds, making it a subject of interest for fundamental solid-state studies.
Although it is classified as a metastable phase, the compound has been identified across multiple structural databases. This suggests a complex energy landscape that researchers investigate to understand the stability limits of alkaline earth metal oxides.
Key Properties
Cross-validated computational properties for BaMgO2, 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.
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 BaMgO2. 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 BaMgO2, 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. |
|---|---|---|---|---|---|
| P3121 (No. 152) | trigonal | 3.16 | 0.0377 | -6.255 | 4.56 |
| — | — | 3.35 | 0.0693 | -2.747 | — |
| P3121 (No. 152) | trigonal | 3.39 | 0.0861 | -2.818 | — |
| — | — | 2.32 | 0.3227 | -2.494 | — |
| — | — | 2.33 | 0.3228 | -2.494 | — |
| — | — | 1.74 | 0.3561 | -2.460 | — |
| P4mm (No. 99) | tetragonal | 2.00 | 0.4628 | -2.442 | — |
| — | — | 1.35 | 0.4963 | -2.320 | — |
| — | — | 0.25 | 0.6484 | -2.168 | — |
| — | — | 0.00 | 0.6486 | -2.168 | — |
| P4/mmm (No. 123) | tetragonal | 0.18 | 0.6792 | -2.225 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.57 |
Applications
Where BaMgO2 is used.
Frequently Asked Questions
Common questions about BaMgO2, answered from cross-validated data.
What is BaMgO2?
BaMgO2 is a metastable, wide-band-gap insulating oxide containing barium and magnesium.
What is BaMgO2 used for?
What is the band gap of BaMgO2?
Is BaMgO2 a metal, semiconductor, or insulator?
Is BaMgO2 thermodynamically stable?
What is the crystal structure of BaMgO2?
What is the density of BaMgO2?
How many polymorphs of BaMgO2 are known?
What elements does BaMgO2 contain?
Where does the data for BaMgO2 come from?
How It Compares
As a unique oxide in the barium-magnesium-oxygen system, BaMgO2 represents a specific structural configuration that does not share a broad family of well-characterized siblings. It serves as a distinct point of reference for studying the interplay between large barium cations and smaller magnesium ions within an insulating lattice.
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.
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