Ba4P2O
Ba4P2O is a thermodynamically stable semiconducting compound containing barium, phosphorus, and oxygen.
About Ba4P2O
Ba4P2O is a distinct inorganic compound composed of barium, phosphorus, and oxygen. It is recognized for its semiconducting electronic character and its position as a thermodynamically stable phase on the convex hull, indicating a robust structural arrangement under standard conditions.
This material is of significant interest in solid-state chemistry due to its well-defined structural profile. With multiple reported structures across major databases, it serves as a valuable subject for researchers investigating complex ternary oxides and phosphides for specialized electronic applications.
Key Properties
Cross-validated computational properties for Ba4P2O, 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 Ba4P2O. 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 Ba4P2O, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 1.04 | 0.0000 | -4.858 | 4.57 |
| Cmce (No. 64) | orthorhombic | 0.95 | 0.0000 | -1.583 | — |
| — | — | 1.18 | 0.0005 | -1.540 | — |
| — | — | 0.87 | 0.0233 | -1.517 | — |
| — | — | 0.00 | 0.6365 | -0.904 | — |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.66 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.69 |
| Cmce (No. 64) | orthorhombic | — | — | — | 4.54 |
Applications
Where Ba4P2O is used.
Frequently Asked Questions
Common questions about Ba4P2O, answered from cross-validated data.
What is Ba4P2O?
Ba4P2O is a thermodynamically stable semiconducting compound containing barium, phosphorus, and oxygen.
What is Ba4P2O used for?
What is the band gap of Ba4P2O?
Is Ba4P2O a metal, semiconductor, or insulator?
Is Ba4P2O thermodynamically stable?
What is the crystal structure of Ba4P2O?
What is the density of Ba4P2O?
How many polymorphs of Ba4P2O are known?
What elements does Ba4P2O contain?
Where does the data for Ba4P2O come from?
How It Compares
As a unique ternary compound, Ba4P2O represents a specialized structural configuration within the landscape of barium-based materials. Its thermodynamic stability distinguishes it as a reliable candidate for further experimental characterization compared to less stable or metastable phases in similar chemical systems.
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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