MgB2
MgB2 has a DFT band gap of Metallic / not reported across 55 reported structures in 16 space groups; its lowest-energy polymorph is hexagonal (P6/mmm (No. 191)). Cross-validated across 3 computational databases.
Overview
Key Properties
Cross-validated computational properties for MgB2, 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.
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.
0.000 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.
55
3 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MgB2, 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. |
|---|---|---|---|---|---|
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | -6.463 | 2.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.65 |
| C2 (No. 5) | Monoclinic | — | — | — | 1.98 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 2.68 |
| Imma (No. 74) | Orthorhombic | — | — | — | 2.89 |
| Imma (No. 74) | Orthorhombic | — | — | — | 2.91 |
| Cm (No. 8) | Monoclinic | — | — | — | 1.37 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.59 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.27 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.16 |
| P1 (No. 1) | Triclinic | — | — | — | 1.28 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.54 |
Reference
Frequently Asked Questions
Common questions about MgB2, answered from cross-validated data.
What is the band gap of MgB2?
MgB2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is MgB2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is MgB2 thermodynamically stable?
Yes — MgB2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MgB2?
The lowest-energy reported polymorph of MgB2 is hexagonal symmetry, space group P6/mmm (No. 191).
What is the density of MgB2?
The computed density of the ground-state structure of MgB2 is 2.67 g/cm³.
How many polymorphs of MgB2 are known?
55 structures of MgB2 are reported across 3 databases, spanning 16 distinct space groups.
What elements does MgB2 contain?
MgB2 contains B and Mg (2 elements).
Where does the data for MgB2 come from?
MgB2 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze MgB2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →