MgAlBO4
MgAlBO4 is a thermodynamically stable, wide-band-gap insulating oxide that exists in multiple structural forms.
About MgAlBO4
MgAlBO4 is a complex oxide featuring a stable structural arrangement that places it firmly on the thermodynamic convex hull. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable dielectric materials, making it a subject of interest for fundamental solid-state research.
Its structural diversity, evidenced by multiple reported configurations across databases, suggests a versatile framework capable of accommodating various crystalline environments. This stability and electronic nature position the compound as a candidate for specialized applications where robust, insulating oxide frameworks are required.
Key Properties
Cross-validated computational properties for MgAlBO4, 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 MgAlBO4. 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 MgAlBO4, 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 | 6.57 | 0.0000 | -3.027 | — |
| — | — | 6.45 | 0.0000 | -3.031 | — |
| Pnma (No. 62) | orthorhombic | 6.01 | 0.0000 | -7.725 | 3.35 |
| — | — | 4.94 | 0.0919 | -2.939 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.45 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.43 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.53 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.35 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.45 |
Applications
Where MgAlBO4 is used.
Frequently Asked Questions
Common questions about MgAlBO4, answered from cross-validated data.
What is MgAlBO4?
MgAlBO4 is a thermodynamically stable, wide-band-gap insulating oxide that exists in multiple structural forms.
What is MgAlBO4 used for?
What is the band gap of MgAlBO4?
Is MgAlBO4 a metal, semiconductor, or insulator?
Is MgAlBO4 thermodynamically stable?
What is the crystal structure of MgAlBO4?
How many polymorphs of MgAlBO4 are known?
What elements does MgAlBO4 contain?
Where does the data for MgAlBO4 come from?
How It Compares
As a thermodynamically stable oxide, MgAlBO4 represents a distinct structural archetype within the broader landscape of magnesium-aluminum borates, serving as a foundational reference point for understanding the interplay between its constituent elements in insulating crystalline systems.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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