BeH2
Beryllium hydride · beryllane
Beryllium hydride is a stable, insulating compound composed of beryllium and hydrogen that exhibits a remarkably diverse range of structural arrangements.
About Beryllium hydride
Beryllium hydride is a distinct inorganic compound characterized by its insulating electronic nature and significant thermodynamic stability. It exists in a highly stable state, placing it firmly on the convex hull of its constituent elements.
Due to its unique bonding properties, this material has been the subject of extensive structural investigation, with a vast array of configurations reported across major scientific databases. Its structural complexity makes it a fascinating subject for researchers studying light-element hydrides.
Key Properties
Cross-validated computational properties for Beryllium hydride, aggregated across 6 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 BeH2. 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 BeH2, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 5.78 | 0.0000 | -0.151 | — |
| Ibam (No. 72) | orthorhombic | 5.33 | 0.0000 | -3.675 | 0.78 |
| — | — | 5.02 | 0.0000 | -0.043 | — |
| — | — | 5.24 | 0.0185 | -0.025 | — |
| — | — | 6.89 | 0.0482 | 0.005 | — |
| P-4m2 (No. 115) | tetragonal | 3.95 | 0.0874 | -0.064 | — |
| P-4m2 (No. 115) | tetragonal | 3.84 | 0.0923 | -0.059 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2326 | 0.081 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.2351 | 0.084 | — |
| Pm (No. 6) | monoclinic | 0.00 | 0.2443 | 0.093 | — |
| Pmm2 (No. 25) | orthorhombic | 0.00 | 0.6321 | 0.481 | — |
| — | — | 0.00 | 0.9059 | 0.863 | — |
Applications
Where Beryllium hydride is used.
Frequently Asked Questions
Common questions about Beryllium hydride, answered from cross-validated data.
What is BeH2?
Beryllium hydride is a stable, insulating compound composed of beryllium and hydrogen that exhibits a remarkably diverse range of structural arrangements.
What is BeH2 used for?
What is the band gap of BeH2?
Is BeH2 a metal, semiconductor, or insulator?
Is BeH2 thermodynamically stable?
What is the crystal structure of BeH2?
How many polymorphs of BeH2 are known?
What elements does BeH2 contain?
Where does the data for BeH2 come from?
How It Compares
As a standalone material in this context, beryllium hydride serves as a primary reference point for the study of alkaline earth metal hydrides. Its status as a thermodynamically stable insulator distinguishes it from more reactive or metallic hydride counterparts, positioning it as a key model for understanding covalent bonding in light-metal 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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