Ba2GeO4
Ba2GeO4 is a stable, insulating oxide compound characterized by a wide electronic band gap and a diverse range of known structural configurations.
About Ba2GeO4
Ba2GeO4 is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a wide-band-gap insulator, it possesses electronic properties characteristic of materials that resist electrical conduction under standard conditions.
Its structural versatility is highlighted by a substantial number of reported configurations across various databases. This diversity makes it a subject of interest for researchers investigating complex oxide systems and their potential for specialized technological applications.
Key Properties
Cross-validated computational properties for Ba2GeO4, 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 Ba2GeO4. 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 Ba2GeO4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 4.18 | 0.0000 | -6.893 | 5.45 |
| — | — | 4.12 | 0.0000 | -2.698 | — |
| Pna21 (No. 33) | orthorhombic | 3.71 | 0.0011 | -6.892 | 5.65 |
| P21/c (No. 14) | monoclinic | 4.75 | 0.0046 | -6.888 | 5.65 |
| — | — | 4.36 | 0.0137 | -2.685 | — |
| P21/c (No. 14) | monoclinic | 3.49 | 0.0270 | -6.866 | 4.77 |
| Pnma (No. 62) | orthorhombic | 2.96 | 0.0370 | -6.856 | 4.77 |
| — | — | 3.65 | 0.0536 | -2.645 | — |
| — | — | 4.03 | 0.0562 | -2.642 | — |
| — | — | 3.93 | 0.0562 | -2.642 | — |
| — | — | 2.40 | 0.1636 | -2.535 | — |
| — | — | 2.00 | 0.3879 | -2.311 | — |
Frequently Asked Questions
Common questions about Ba2GeO4, answered from cross-validated data.
What is Ba2GeO4?
Ba2GeO4 is a stable, insulating oxide compound characterized by a wide electronic band gap and a diverse range of known structural configurations.
What is the band gap of Ba2GeO4?
Is Ba2GeO4 a metal, semiconductor, or insulator?
Is Ba2GeO4 thermodynamically stable?
What is the crystal structure of Ba2GeO4?
What is the density of Ba2GeO4?
How many polymorphs of Ba2GeO4 are known?
What elements does Ba2GeO4 contain?
Where does the data for Ba2GeO4 come from?
How It Compares
As a stable oxide, Ba2GeO4 serves as a foundational example of barium germanate chemistry. It represents a well-defined point in the phase space of its constituent elements, providing a benchmark for stability and structural arrangement within the broader family of alkaline earth germanates.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- 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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