BaGa2
BaGa2 is a stable metallic intermetallic compound formed from barium and gallium.
About BaGa2
BaGa2 is a metallic intermetallic compound composed of barium and gallium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of these elements that resists decomposition under standard conditions.
This material is of significant interest in solid-state chemistry due to its structural diversity, with numerous reported configurations across multiple databases. Its metallic electronic character makes it a subject of study for researchers investigating the fundamental properties of alkaline-earth metal gallides.
Key Properties
Cross-validated computational properties for BaGa2, 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 BaGa2. 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 BaGa2, 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. |
|---|---|---|---|---|---|
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0000 | -3.122 | 5.28 |
| P6mm (No. 183) | hexagonal | 0.00 | 0.0011 | -3.121 | 5.19 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.84 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.93 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.60 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.05 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.06 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.81 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.98 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.75 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.68 |
| Cm (No. 8) | Monoclinic | — | — | — | 3.28 |
Applications
Where BaGa2 is used.
Frequently Asked Questions
Common questions about BaGa2, answered from cross-validated data.
What is BaGa2?
BaGa2 is a stable metallic intermetallic compound formed from barium and gallium.
What is BaGa2 used for?
What is the band gap of BaGa2?
Is BaGa2 a metal, semiconductor, or insulator?
Is BaGa2 thermodynamically stable?
What is the crystal structure of BaGa2?
What is the density of BaGa2?
How many polymorphs of BaGa2 are known?
What elements does BaGa2 contain?
Where does the data for BaGa2 come from?
How It Compares
As a thermodynamically stable metallic phase, BaGa2 serves as a foundational reference point for understanding the bonding and structural preferences within the barium-gallium binary system.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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