BaGaGeH
BaGaGeH is a thermodynamically stable semimetallic quaternary hydride composed of barium, gallium, germanium, and hydrogen.
About BaGaGeH
BaGaGeH is a complex quaternary hydride featuring barium, gallium, and germanium. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
The electronic character of this compound is defined as near-zero-gap, placing it in the semimetallic regime. This specific electronic structure makes it a subject of interest for researchers investigating the transition between insulating and metallic behavior in hydride-based systems.
Key Properties
Cross-validated computational properties for BaGaGeH, 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 BaGaGeH. 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 BaGaGeH, 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. |
|---|---|---|---|---|---|
| — | — | 0.37 | 0.0000 | -0.493 | — |
| P3m1 (No. 156) | trigonal | 0.03 | 0.0000 | -3.775 | 5.33 |
| P3m1 (No. 156) | trigonal | 0.14 | 0.0014 | -0.555 | — |
| P3m1 (No. 156) | trigonal | — | — | — | 5.33 |
Applications
Where BaGaGeH is used.
Frequently Asked Questions
Common questions about BaGaGeH, answered from cross-validated data.
What is BaGaGeH?
BaGaGeH is a thermodynamically stable semimetallic quaternary hydride composed of barium, gallium, germanium, and hydrogen.
What is BaGaGeH used for?
What is the band gap of BaGaGeH?
Is BaGaGeH a metal, semiconductor, or insulator?
Is BaGaGeH thermodynamically stable?
What is the crystal structure of BaGaGeH?
What is the density of BaGaGeH?
How many polymorphs of BaGaGeH are known?
What elements does BaGaGeH contain?
Where does the data for BaGaGeH come from?
How It Compares
As a unique quaternary hydride, BaGaGeH occupies a specialized niche in materials science. Unlike simpler binary or ternary hydrides, its composition allows for complex bonding environments that are essential for exploring the limits of semimetallic behavior in hydrogen-containing inorganic solids.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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