MgB3
MgB3 has a DFT band gap of Metallic / not reported across 27 reported structures in 13 space groups; its lowest-energy polymorph is tetragonal (P4/mmm (No. 123)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for MgB3, 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.
Metallic / not reported
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.
0.474 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
4 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgB3, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.4736 | -6.252 | 1.75 |
| P21/m (No. 11) | Monoclinic | — | — | — | 2.41 |
| C2 (No. 5) | Monoclinic | — | — | — | 1.92 |
| P63mc (No. 186) | Hexagonal | — | — | — | 2.45 |
| P63mc (No. 186) | Hexagonal | — | — | — | 2.31 |
| P63mc (No. 186) | Hexagonal | — | — | — | 2.03 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 1.59 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 1.53 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 1.44 |
| C2221 (No. 20) | Orthorhombic | — | — | — | 1.56 |
| No. 0 | unknown | — | — | — | 0.52 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.97 |
Reference
Frequently Asked Questions
Common questions about MgB3, answered from cross-validated data.
What is the band gap of MgB3?
MgB3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is MgB3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is MgB3 thermodynamically stable?
MgB3 has a lowest energy above hull of 0.474 eV/atom (above hull).
What is the crystal structure of MgB3?
The lowest-energy reported polymorph of MgB3 is tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of MgB3?
The computed density of the ground-state structure of MgB3 is 1.75 g/cm³.
How many polymorphs of MgB3 are known?
27 structures of MgB3 are reported across 4 databases, spanning 13 distinct space groups.
What elements does MgB3 contain?
MgB3 contains B and Mg (2 elements).
Where does the data for MgB3 come from?
MgB3 data is cross-referenced from materials_project, mpaloe, cod.
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Related Compounds
Other Transition-Metal Borides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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