BeH
Beryllium hydride
Beryllium hydride is a chemical compound consisting of beryllium and hydrogen atoms. It is primarily studied in the context of theoretical chemistry and as a component in specialized research regarding metal hydrides.
BeH
Overview
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.
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.
0.535 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.
214
4 databases, 28 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 0.00 | 0.5351 | -3.156 | 1.36 |
| R3m (No. 160) | Trigonal | — | — | — | 1.32 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.38 |
| Cccm (No. 66) | Orthorhombic | — | — | — | 1.49 |
| Cccm (No. 66) | Orthorhombic | — | — | — | 1.38 |
| Cccm (No. 66) | Orthorhombic | — | — | — | 1.29 |
| R-3m (No. 166) | Trigonal | — | — | — | 1.34 |
| R-3m (No. 166) | Trigonal | — | — | — | 1.27 |
| R-3m (No. 166) | Trigonal | — | — | — | 1.27 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.32 |
| C2/m (No. 12) | Monoclinic | — | — | — | 1.34 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.47 |
Uses
Applications
Where BeH is used.
Scientific researchTheoretical chemical modeling
Reference
Frequently Asked Questions
Common questions about BeH, answered from cross-validated data.
What is BeH?
Beryllium hydride is a chemical compound consisting of beryllium and hydrogen atoms. It is primarily studied in the context of theoretical chemistry and as a component in specialized research regarding metal hydrides.
More questions
What is BeH used for?
BeH is used in scientific research and theoretical chemical modeling.
What is the band gap of BeH?
BeH is computed to be metallic (no band gap) in the reported DFT structures.
Is BeH a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is BeH thermodynamically stable?
BeH has a lowest energy above hull of 0.535 eV/atom (above hull).
What is the crystal structure of BeH?
The lowest-energy reported polymorph of BeH is hexagonal symmetry, space group P63mc (No. 186).
What is the density of BeH?
The computed density of the ground-state structure of BeH is 1.36 g/cm³.
How many polymorphs of BeH are known?
214 structures of BeH are reported across 4 databases, spanning 28 distinct space groups.
What elements does BeH contain?
BeH contains Be and H (2 elements).
Where does the data for BeH come from?
BeH data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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