Mg2BO4
Mg2BO4 is a metastable, semiconducting magnesium borate compound studied for its unique structural and electronic properties.
About Mg2BO4
Mg2BO4 is a complex magnesium borate characterized by its semiconducting electronic nature. As a metastable phase, it represents a specialized material configuration that offers unique insights into the structural diversity of boron-based inorganic compounds. Its existence across multiple reported structures highlights its significance in fundamental materials research.
This compound serves as an intriguing subject for studies involving non-equilibrium synthesis and phase stability. By examining its atomic arrangement, researchers can better understand the pathways through which metastable borates form and how their electronic properties can be tuned for potential future technological applications.
Key Properties
Cross-validated computational properties for Mg2BO4, 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 Mg2BO4. 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 Mg2BO4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.27 | 0.0569 | -7.004 | 2.89 |
| Pnma (No. 62) | orthorhombic | 0.26 | 0.0870 | -2.619 | — |
| — | — | 0.00 | 0.2127 | -2.494 | — |
| — | — | 0.00 | 0.3690 | -2.337 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.96 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.89 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.02 |
Applications
Where Mg2BO4 is used.
Frequently Asked Questions
Common questions about Mg2BO4, answered from cross-validated data.
What is Mg2BO4?
Mg2BO4 is a metastable, semiconducting magnesium borate compound studied for its unique structural and electronic properties.
What is Mg2BO4 used for?
What is the band gap of Mg2BO4?
Is Mg2BO4 a metal, semiconductor, or insulator?
Is Mg2BO4 thermodynamically stable?
What is the crystal structure of Mg2BO4?
What is the density of Mg2BO4?
How many polymorphs of Mg2BO4 are known?
What elements does Mg2BO4 contain?
Where does the data for Mg2BO4 come from?
How It Compares
As a metastable semiconducting phase, Mg2BO4 occupies a distinct niche within the broader landscape of magnesium borates. While many borates are known for their insulating properties, this compound's semiconducting nature distinguishes it from more traditional, highly stable dielectric borate structures, marking it as a candidate for specialized electronic investigations.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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