BaFeBP2O9
BaFeBP2O9 is a metastable, semiconducting transition-metal phosphate used in materials research.
About BaFeBP2O9
BaFeBP2O9 is a complex transition-metal phosphate characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural arrangement within the phosphate family, offering distinct coordination environments for the iron and barium centers.
This compound is of significant interest to materials scientists exploring novel inorganic frameworks. Its specific stoichiometry and atomic configuration suggest potential utility in specialized electronic or electrochemical applications where controlled semiconducting behavior is required.
Key Properties
Cross-validated computational properties for BaFeBP2O9, 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.
Reported Structures
Lowest-energy structures reported for BaFeBP2O9, 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 | 1.79 | 0.0391 | -7.923 | 3.84 |
| No. 0 | unknown | — | — | — | 1.94 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where BaFeBP2O9 is used.
Frequently Asked Questions
Common questions about BaFeBP2O9, answered from cross-validated data.
What is BaFeBP2O9?
BaFeBP2O9 is a metastable, semiconducting transition-metal phosphate used in materials research.
What is BaFeBP2O9 used for?
What is the band gap of BaFeBP2O9?
Is BaFeBP2O9 a metal, semiconductor, or insulator?
Is BaFeBP2O9 thermodynamically stable?
What is the crystal structure of BaFeBP2O9?
What is the density of BaFeBP2O9?
How many polymorphs of BaFeBP2O9 are known?
What elements does BaFeBP2O9 contain?
Where does the data for BaFeBP2O9 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the well-characterized olivine-structured battery materials such as LiFePO4 or LiMnPO4, BaFeBP2O9 occupies a more niche position within the transition-metal phosphate class. While siblings like LiFeP2O7 are frequently studied for their ion-conducting properties, BaFeBP2O9 is distinguished by its metastable state and complex structural framework, setting it apart from the more common, stable phosphate cathode materials.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze BaFeBP2O9 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →