Ba3Ho4O9
Ba3Ho4O9 is a wide-band-gap insulating oxide that is theoretically stable and of interest for materials science research.
About Ba3Ho4O9
Ba3Ho4O9 is an insulating oxide compound composed of barium, holmium, and oxygen. Its electronic structure is characterized by a wide band gap, which is typical for stable ternary oxides of this nature. The material is considered thermodynamically near-hull, suggesting that it is a viable target for experimental synthesis and structural characterization.
Due to its unique composition, this compound serves as a subject of interest in solid-state chemistry. Its existence across multiple structural databases highlights its potential role in developing specialized ceramic materials or as a precursor for complex oxide systems where insulating properties are required.
Key Properties
Cross-validated computational properties for Ba3Ho4O9, 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 Ba3Ho4O9. 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 Ba3Ho4O9, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 3.26 | 0.0069 | -7.871 | 7.48 |
| — | — | 3.35 | 0.0075 | -3.430 | — |
| R32 (No. 155) | trigonal | 3.21 | 0.0107 | -3.464 | — |
| R3 (No. 146) | trigonal | 3.26 | — | -7.485 | 7.30 |
| R3 (No. 146) | trigonal | — | — | — | 7.48 |
Applications
Where Ba3Ho4O9 is used.
Frequently Asked Questions
Common questions about Ba3Ho4O9, answered from cross-validated data.
What is Ba3Ho4O9?
Ba3Ho4O9 is a wide-band-gap insulating oxide that is theoretically stable and of interest for materials science research.
What is Ba3Ho4O9 used for?
What is the band gap of Ba3Ho4O9?
Is Ba3Ho4O9 a metal, semiconductor, or insulator?
Is Ba3Ho4O9 thermodynamically stable?
What is the crystal structure of Ba3Ho4O9?
What is the density of Ba3Ho4O9?
How many polymorphs of Ba3Ho4O9 are known?
What elements does Ba3Ho4O9 contain?
Where does the data for Ba3Ho4O9 come from?
How It Compares
As a distinct oxide within the broader landscape of barium-holmium-oxygen systems, Ba3Ho4O9 occupies a unique position as a near-hull phase. While it does not share its structural class with other common benchmarks, its thermodynamic accessibility makes it a significant reference point for researchers exploring the stability limits of rare-earth barium oxides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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)
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