Ba3GeO5
Ba3GeO5 is a stable, wide-band-gap insulating oxide material characterized by its robust thermodynamic profile and well-documented structural diversity.
About Ba3GeO5
Ba3GeO5 is a thermodynamically stable inorganic compound composed of barium, germanium, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable oxide materials that resist electrical conduction under standard conditions. Its position on the convex hull underscores its structural robustness and chemical reliability in solid-state synthesis. The material has garnered significant interest in materials informatics, supported by numerous reported structures across major crystallographic databases. This data richness facilitates deeper investigation into its lattice arrangements and potential functional utility in specialized ceramic or electronic environments.
Key Properties
Cross-validated computational properties for Ba3GeO5, 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 Ba3GeO5. 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 Ba3GeO5, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 2.94 | 0.0000 | -2.691 | — |
| P4/ncc (No. 130) | tetragonal | 2.91 | 0.0000 | -6.756 | 5.88 |
| I4/mcm (No. 140) | tetragonal | 2.76 | 0.0018 | -6.754 | 5.93 |
| — | — | 2.97 | 0.0069 | -2.689 | — |
| R3m (No. 160) | trigonal | 2.69 | 0.0255 | -6.730 | 5.20 |
| R3m (No. 160) | trigonal | 2.60 | 0.0343 | -6.721 | 5.17 |
| — | — | 2.51 | 0.0449 | -2.651 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 6.14 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.80 |
| R3m (No. 160) | trigonal | — | — | — | 5.17 |
| R3m (No. 160) | trigonal | — | — | — | 5.35 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.97 |
Applications
Where Ba3GeO5 is used.
Frequently Asked Questions
Common questions about Ba3GeO5, answered from cross-validated data.
What is Ba3GeO5?
Ba3GeO5 is a stable, wide-band-gap insulating oxide material characterized by its robust thermodynamic profile and well-documented structural diversity.
What is Ba3GeO5 used for?
What is the band gap of Ba3GeO5?
Is Ba3GeO5 a metal, semiconductor, or insulator?
Is Ba3GeO5 thermodynamically stable?
What is the crystal structure of Ba3GeO5?
What is the density of Ba3GeO5?
How many polymorphs of Ba3GeO5 are known?
What elements does Ba3GeO5 contain?
Where does the data for Ba3GeO5 come from?
How It Compares
As a distinct oxide phase, Ba3GeO5 represents a stable configuration within the barium-germanium-oxygen ternary system. While it stands as a unique structural entity, it serves as a key reference point for understanding the phase stability and insulating behavior of complex alkaline-earth germanates.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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