Ba1Ga1H1Si1
Ba1Ga1H1Si1 is a stable, semiconducting quaternary hydride composed of barium, gallium, hydrogen, and silicon.
About Ba1Ga1H1Si1
Ba1Ga1H1Si1 is a complex quaternary hydride featuring barium, gallium, hydrogen, and silicon. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement within its chemical system.
This material exhibits semiconducting electronic behavior, making it an intriguing candidate for specialized electronic or optoelectronic applications. Its unique composition allows for nuanced band structure engineering, which is essential for developing next-generation functional materials.
Key Properties
Cross-validated computational properties for Ba1Ga1H1Si1, 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.
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.
Reported Structures
Lowest-energy structures reported for Ba1Ga1H1Si1, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 0.48 | 0.0000 | -3.879 | 4.68 |
| No. 0 | unknown | — | — | — | 4.64 |
| P3m1 (No. 156) | — | — | — | — | — |
| P3m1 (No. 156) | — | — | — | — | — |
Applications
Where Ba1Ga1H1Si1 is used.
Frequently Asked Questions
Common questions about Ba1Ga1H1Si1, answered from cross-validated data.
What is Ba1Ga1H1Si1?
Ba1Ga1H1Si1 is a stable, semiconducting quaternary hydride composed of barium, gallium, hydrogen, and silicon.
What is Ba1Ga1H1Si1 used for?
What is the band gap of Ba1Ga1H1Si1?
Is Ba1Ga1H1Si1 a metal, semiconductor, or insulator?
Is Ba1Ga1H1Si1 thermodynamically stable?
What is the crystal structure of Ba1Ga1H1Si1?
What is the density of Ba1Ga1H1Si1?
How many polymorphs of Ba1Ga1H1Si1 are known?
What elements does Ba1Ga1H1Si1 contain?
Where does the data for Ba1Ga1H1Si1 come from?
How It Compares
As a unique quaternary hydride, Ba1Ga1H1Si1 occupies a distinct position in materials research. Without direct structural siblings in this specific chemical class, it serves as a foundational reference point for exploring the stability and electronic properties of complex barium-based hydrides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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