TbO3
TbO3 is a semiconducting oxide of terbium that exists as a metastable phase of interest in fundamental materials science research.
About TbO3
TbO3 is a semiconducting oxide composed of terbium and oxygen. As a member of the rare-earth oxide family, it represents a complex coordination environment that has been the subject of multiple structural investigations across various databases. Its electronic properties suggest potential utility in specialized semiconductor research where unique lanthanide-based behaviors are required.
Due to its thermodynamic profile, this compound is situated above the stability hull, suggesting it is a metastable or unstable phase under standard conditions. This makes TbO3 a fascinating subject for high-pressure synthesis or thin-film deposition studies, where non-equilibrium conditions may allow for the stabilization of its specific crystalline lattice.
Key Properties
Cross-validated computational properties for TbO3, aggregated across 3 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 TbO3. 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 TbO3, 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. |
|---|---|---|---|---|---|
| P63/m (No. 176) | hexagonal | 0.16 | 0.4438 | -6.915 | 5.36 |
| — | — | 0.00 | 0.6463 | -1.631 | — |
| — | — | 0.00 | 0.6721 | -1.605 | — |
| P63/m (No. 176) | hexagonal | 0.14 | 0.6823 | -1.699 | — |
| — | — | 0.00 | 0.7234 | -1.554 | — |
| — | — | 0.00 | 0.7277 | -1.550 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.52 |
| Pm (No. 6) | monoclinic | — | — | — | 4.46 |
| Pm (No. 6) | monoclinic | — | — | — | 6.55 |
Applications
Where TbO3 is used.
Frequently Asked Questions
Common questions about TbO3, answered from cross-validated data.
What is TbO3?
TbO3 is a semiconducting oxide of terbium that exists as a metastable phase of interest in fundamental materials science research.
What is TbO3 used for?
What is the band gap of TbO3?
Is TbO3 a metal, semiconductor, or insulator?
Is TbO3 thermodynamically stable?
What is the crystal structure of TbO3?
What is the density of TbO3?
How many polymorphs of TbO3 are known?
What elements does TbO3 contain?
Where does the data for TbO3 come from?
How It Compares
As a member of the broader terbium-oxygen system, TbO3 occupies a unique space compared to more common, highly stable terbium oxides. While other oxides in the lanthanide series often form highly predictable, thermodynamically favored structures, TbO3 stands out as a challenging, less conventional phase that requires specific synthetic pathways to access.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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