Ba3Nb2NiO9
Ba3Nb2NiO9 has a DFT band gap of 2.68–2.93 eV across 2 reported structures in 1 space group; its reference structure is trigonal (P-3m1 (No. 164)). Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for Ba3Nb2NiO9, aggregated across 2 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 Ba3Nb2NiO9. 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 Ba3Nb2NiO9, 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. |
|---|---|---|---|---|---|
| — | — | 2.93 | 0.0000 | -2.871 | — |
| P-3m1 (No. 164) | trigonal | 2.68 | 0.0000 | -8.097 | 6.26 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ba3Nb2NiO9.
Frequently Asked Questions
Common questions about Ba3Nb2NiO9, answered from cross-validated data.
What is the band gap of Ba3Nb2NiO9?
Ba3Nb2NiO9 has a DFT-computed band gap of 2.68–2.93 eV across 2 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is Ba3Nb2NiO9 a metal, semiconductor, or insulator?
Is Ba3Nb2NiO9 thermodynamically stable?
What is the crystal structure of Ba3Nb2NiO9?
What is the density of Ba3Nb2NiO9?
How many polymorphs of Ba3Nb2NiO9 are known?
How is Ba3Nb2NiO9 synthesized?
What elements does Ba3Nb2NiO9 contain?
Where does the data for Ba3Nb2NiO9 come from?
Related Compounds
Other Lead-Free Piezoelectrics in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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