BaCoP2O7
BaCoP2O7 is a stable, semiconducting transition-metal phosphate compound composed of barium, cobalt, phosphorus, and oxygen.
About BaCoP2O7
BaCoP2O7 is a transition-metal phosphate characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement within the broader family of phosphate-based materials.
The compound is of significant interest in materials science due to its stable framework and the presence of cobalt, which often imparts unique magnetic or electrochemical properties. Its structural integrity makes it a subject of ongoing investigation for functional applications in solid-state chemistry.
Key Properties
Cross-validated computational properties for BaCoP2O7, 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 BaCoP2O7. 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 BaCoP2O7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.42 | 0.0000 | -7.710 | 4.08 |
| P-1 (No. 2) | triclinic | 0.39 | 0.0000 | -2.357 | — |
| — | — | 2.48 | 0.0702 | -2.562 | — |
| — | — | 2.79 | 0.1020 | -2.530 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.39 |
| P-1 (No. 2) | triclinic | — | — | — | 4.17 |
| P-1 (No. 2) | triclinic | — | — | — | 4.38 |
| P-1 (No. 2) | triclinic | — | — | — | 4.08 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCoP2O7.
Applications
Where BaCoP2O7 is used.
Frequently Asked Questions
Common questions about BaCoP2O7, answered from cross-validated data.
What is BaCoP2O7?
BaCoP2O7 is a stable, semiconducting transition-metal phosphate compound composed of barium, cobalt, phosphorus, and oxygen.
What is BaCoP2O7 used for?
What is the band gap of BaCoP2O7?
Is BaCoP2O7 a metal, semiconductor, or insulator?
Is BaCoP2O7 thermodynamically stable?
What is the crystal structure of BaCoP2O7?
What is the density of BaCoP2O7?
How many polymorphs of BaCoP2O7 are known?
How is BaCoP2O7 synthesized?
What elements does BaCoP2O7 contain?
Where does the data for BaCoP2O7 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the well-known olivine-structured battery materials such as LiFePO4, LiMnPO4, and LiCoPO4, which are primarily optimized for lithium-ion storage, BaCoP2O7 features a distinct pyrophosphate-based architecture. It shares structural similarities with other complex phosphates like LiFeP2O7 and TiP2O7, serving as a robust alternative in the transition-metal phosphate class that prioritizes structural stability over the specific intercalation dynamics found in its lithium-containing counterparts.
Related Compounds
Other Transition-Metal Phosphates in the database.
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)
- 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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