BaGe
BaGe is a thermodynamically stable metallic intermetallic compound formed from barium and germanium.
About BaGe
BaGe is a metallic intermetallic compound composed of barium and germanium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within the binary system of these two elements. Its metallic nature suggests high electrical conductivity, making it an interesting candidate for fundamental studies in solid-state physics and materials science.
With a significant number of reported structures across multiple databases, this compound is a well-documented subject for researchers investigating phase stability and structural diversity. Its ability to maintain stability under varying conditions highlights its importance in understanding the bonding interactions between alkaline earth metals and group fourteen elements.
Key Properties
Cross-validated computational properties for BaGe, aggregated across 5 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 BaGe. 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 BaGe, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.593 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.670 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -3.867 | 5.21 |
| — | — | 0.00 | 0.0115 | -0.581 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2059 | -0.464 | — |
| — | — | 0.00 | 0.2646 | -0.328 | — |
| — | — | 0.00 | 0.2785 | -0.314 | — |
| — | — | 0.00 | 0.4917 | -0.101 | — |
| — | — | 0.00 | 0.5016 | -0.091 | — |
| — | — | 0.00 | 0.5785 | -0.014 | — |
| — | — | 0.00 | 0.9822 | 0.390 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.44 |
Applications
Where BaGe is used.
Frequently Asked Questions
Common questions about BaGe, answered from cross-validated data.
What is BaGe?
BaGe is a thermodynamically stable metallic intermetallic compound formed from barium and germanium.
What is BaGe used for?
What is the band gap of BaGe?
Is BaGe a metal, semiconductor, or insulator?
Is BaGe thermodynamically stable?
What is the crystal structure of BaGe?
How many polymorphs of BaGe are known?
What elements does BaGe contain?
Where does the data for BaGe come from?
How It Compares
As a standalone entry in this specific context, BaGe serves as a primary reference point for the binary barium-germanium system, demonstrating the structural complexity that can arise from these elemental combinations.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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