Ca2Pt3O8
Ca2Pt3O8 is a thermodynamically stable, semiconducting ternary oxide composed of calcium, platinum, and oxygen.
About Ca2Pt3O8
Ca2Pt3O8 is a thermodynamically stable oxide compound that sits on the convex hull, indicating its robust structural integrity. As a semiconducting material, it offers unique electronic properties that distinguish it from more common metallic or insulating oxides. Its specific arrangement of calcium, platinum, and oxygen atoms suggests a complex crystalline framework that is of significant interest for fundamental materials science studies. The compound is characterized by its structural stability, which makes it a reliable subject for investigations into the behavior of platinum-based ternary oxides. Its electronic nature positions it as a candidate for specialized applications where semiconducting behavior in a stable oxide matrix is required.
Key Properties
Cross-validated computational properties for Ca2Pt3O8, 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 Ca2Pt3O8. 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 Ca2Pt3O8, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.10 | 0.0000 | -6.556 | 7.62 |
| — | — | 1.09 | 0.0000 | -1.635 | — |
| R-3m (No. 166) | trigonal | 1.08 | 0.0000 | -1.550 | — |
| R-3m (No. 166) | trigonal | — | — | — | 7.72 |
| R-3m (No. 166) | trigonal | — | — | — | 7.39 |
| R-3m (No. 166) | trigonal | — | — | — | 7.89 |
| R-3m (No. 166) | trigonal | — | — | — | 7.59 |
Applications
Where Ca2Pt3O8 is used.
Frequently Asked Questions
Common questions about Ca2Pt3O8, answered from cross-validated data.
What is Ca2Pt3O8?
Ca2Pt3O8 is a thermodynamically stable, semiconducting ternary oxide composed of calcium, platinum, and oxygen.
What is Ca2Pt3O8 used for?
What is the band gap of Ca2Pt3O8?
Is Ca2Pt3O8 a metal, semiconductor, or insulator?
Is Ca2Pt3O8 thermodynamically stable?
What is the crystal structure of Ca2Pt3O8?
What is the density of Ca2Pt3O8?
How many polymorphs of Ca2Pt3O8 are known?
What elements does Ca2Pt3O8 contain?
Where does the data for Ca2Pt3O8 come from?
How It Compares
As a member of the platinum-based oxide family, Ca2Pt3O8 serves as a critical reference point for understanding the interplay between transition metal oxidation states and structural stability. While many related platinum oxides are prone to decomposition under standard conditions, this compound remains stable, providing a unique platform for exploring the electronic properties of platinum in a complex oxide environment.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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