Na3OsO5
Na3OsO5 is a thermodynamically stable, semimetallic sodium osmate oxide used in fundamental materials science research.
About Na3OsO5
Na3OsO5 is a complex oxide featuring sodium and osmium. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions. Its composition highlights the unique chemical interplay between alkali metals and transition metal oxides.
This material exhibits a near-zero-gap electronic character, placing it in the category of semimetallic compounds. Such electronic properties are of significant interest for researchers investigating the transition between insulating and metallic states in ternary oxide systems.
Key Properties
Cross-validated computational properties for Na3OsO5, 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 Na3OsO5. 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 Na3OsO5, 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. |
|---|---|---|---|---|---|
| P3121 (No. 152) | trigonal | 0.10 | 0.0000 | -6.226 | 4.82 |
| P3121 (No. 152) | trigonal | 0.06 | 0.0000 | -1.559 | — |
| — | — | 0.00 | 0.0000 | -1.674 | — |
| P3121 (No. 152) | trigonal | — | — | — | 4.77 |
| P3121 (No. 152) | trigonal | — | — | — | 4.53 |
| P3121 (No. 152) | trigonal | — | — | — | 4.62 |
Applications
Where Na3OsO5 is used.
Frequently Asked Questions
Common questions about Na3OsO5, answered from cross-validated data.
What is Na3OsO5?
Na3OsO5 is a thermodynamically stable, semimetallic sodium osmate oxide used in fundamental materials science research.
What is Na3OsO5 used for?
What is the band gap of Na3OsO5?
Is Na3OsO5 a metal, semiconductor, or insulator?
Is Na3OsO5 thermodynamically stable?
What is the crystal structure of Na3OsO5?
What is the density of Na3OsO5?
How many polymorphs of Na3OsO5 are known?
What elements does Na3OsO5 contain?
Where does the data for Na3OsO5 come from?
How It Compares
As a distinct ternary oxide, Na3OsO5 serves as a foundational example of sodium-based osmium chemistry. While it currently stands as a unique entry in this structural class, its stability and electronic profile provide a critical benchmark for modeling the behavior of heavier transition metal oxides in solid-state synthesis.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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