Ba3P4O13
Ba3P4O13 is a thermodynamically stable, insulating barium phosphate compound characterized by a robust structural framework.
About Ba3P4O13
Ba3P4O13 is a complex phosphate compound composed of barium, phosphorus, and oxygen. As a thermodynamically stable phase located on the convex hull, it exhibits robust structural integrity, making it a reliable candidate for fundamental research into inorganic phosphate frameworks. Its electronic character is defined as a wide-gap insulator, which suggests potential utility in applications requiring stable, non-conductive dielectric materials. The compound has been well-characterized across multiple databases, reflecting significant interest in its structural diversity and chemical behavior.
Key Properties
Cross-validated computational properties for Ba3P4O13, 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 Ba3P4O13, 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 | 5.20 | 0.0004 | -7.701 | 4.04 |
| P1 (No. 1) | triclinic | 5.13 | 0.0021 | -7.699 | 4.03 |
| P1 (No. 1) | triclinic | 1.70 | 0.7051 | -6.996 | 3.70 |
| P1 (No. 1) | — | — | — | — | — |
| P-1 (No. 2) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 3.88 |
| P1 (No. 1) | Triclinic | — | — | — | 3.96 |
| P1 (No. 1) | Triclinic | — | — | — | 4.16 |
Applications
Where Ba3P4O13 is used.
Frequently Asked Questions
Common questions about Ba3P4O13, answered from cross-validated data.
What is Ba3P4O13?
Ba3P4O13 is a thermodynamically stable, insulating barium phosphate compound characterized by a robust structural framework.
What is Ba3P4O13 used for?
What is the band gap of Ba3P4O13?
Is Ba3P4O13 a metal, semiconductor, or insulator?
Is Ba3P4O13 thermodynamically stable?
What is the crystal structure of Ba3P4O13?
What is the density of Ba3P4O13?
How many polymorphs of Ba3P4O13 are known?
What elements does Ba3P4O13 contain?
Where does the data for Ba3P4O13 come from?
How It Compares
As a thermodynamically stable phosphate, Ba3P4O13 occupies a distinct position within the broader landscape of barium-based inorganic compounds. While it lacks direct structural siblings in this specific dataset, its stability relative to other complex oxides highlights its importance as a benchmark for understanding the phase behavior of alkaline earth metal phosphates.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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