BaGe2
BaGe2 is a stable, semiconducting intermetallic material formed from barium and germanium that is frequently studied for its diverse structural phases.
About BaGe2
BaGe2 is a thermodynamically stable intermetallic compound composed of barium and germanium. As a member of the alkaline-earth germanide family, it is characterized by its semiconducting electronic nature, which makes it a subject of interest for fundamental materials research. Its position on the convex hull confirms its inherent stability under standard conditions. The compound exhibits significant structural diversity, with numerous reported configurations across various crystallographic databases. This structural richness suggests a complex bonding environment that influences its physical behavior, marking it as a notable candidate for studies involving phase stability and electronic structure modulation in binary germanides.
Key Properties
Cross-validated computational properties for BaGe2, aggregated across 6 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 BaGe2. 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 BaGe2, 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. |
|---|---|---|---|---|---|
| — | — | 0.60 | 0.0000 | -0.527 | — |
| Pnma (No. 62) | orthorhombic | 0.56 | 0.0000 | -0.627 | — |
| Pnma (No. 62) | orthorhombic | 0.53 | 0.0000 | -4.252 | 5.06 |
| — | — | 0.00 | 0.0241 | -0.503 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0497 | -4.202 | 5.51 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0567 | -0.571 | — |
| — | — | 0.00 | 0.1903 | -0.337 | — |
| — | — | 0.00 | 2.2258 | 1.698 | — |
| I41/amd (No. 141) | tetragonal | — | — | — | 5.64 |
| P-1 (No. 2) | triclinic | — | — | — | 2.74 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.75 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.91 |
Applications
Where BaGe2 is used.
Frequently Asked Questions
Common questions about BaGe2, answered from cross-validated data.
What is BaGe2?
BaGe2 is a stable, semiconducting intermetallic material formed from barium and germanium that is frequently studied for its diverse structural phases.
What is BaGe2 used for?
What is the band gap of BaGe2?
Is BaGe2 a metal, semiconductor, or insulator?
Is BaGe2 thermodynamically stable?
What is the crystal structure of BaGe2?
What is the density of BaGe2?
How many polymorphs of BaGe2 are known?
What elements does BaGe2 contain?
Where does the data for BaGe2 come from?
How It Compares
As a stable binary germanide, BaGe2 serves as a foundational reference point for understanding the interplay between heavy alkaline-earth metals and group fourteen elements. Unlike more common metallic alloys, its semiconducting character distinguishes it as a specialized material for exploring electronic property tuning within the broader landscape of intermetallic compounds.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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