BeH
BeH is a metallic beryllium hydride compound that is frequently analyzed in computational studies despite its metastable nature.
About BeH
BeH is a metallic hydride compound composed of beryllium and hydrogen. Due to its electronic nature, it exhibits metallic character, distinguishing it from many insulating binary hydrides. It is a subject of significant interest in computational materials science, with a high volume of structural data available across major databases. Because it resides above the thermodynamic hull, it is considered a metastable phase that requires specific conditions to exist. Its study provides critical insights into the bonding behavior of light elements under varying structural configurations.
Key Properties
Cross-validated computational properties for BeH, 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.
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 BeH. 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 BeH, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.2576 | 0.144 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.2813 | 0.168 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.4144 | 0.301 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.4148 | 0.301 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.4579 | 0.344 | — |
| — | — | 0.00 | 0.5113 | 0.479 | — |
| — | — | 0.00 | 0.5190 | 0.486 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.5351 | -3.156 | 1.36 |
| — | — | 0.00 | 0.5770 | 0.544 | — |
| — | — | 0.00 | 0.6267 | 0.594 | — |
| — | — | 0.00 | 0.8509 | 0.818 | — |
| P-1 (No. 2) | triclinic | — | — | — | 1.07 |
Applications
Where BeH is used.
Frequently Asked Questions
Common questions about BeH, answered from cross-validated data.
What is BeH?
BeH is a metallic beryllium hydride compound that is frequently analyzed in computational studies despite its metastable nature.
What is BeH used for?
What is the band gap of BeH?
Is BeH a metal, semiconductor, or insulator?
Is BeH thermodynamically stable?
What is the crystal structure of BeH?
What is the density of BeH?
How many polymorphs of BeH are known?
What elements does BeH contain?
Where does the data for BeH come from?
How It Compares
As a unique binary hydride, BeH represents a specialized case in the study of light-element compounds. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding the metallic behavior of beryllium-based hydrides and the complexities of phase stability in high-density hydrogen 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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