Ba4P3
Ba4P3 is a stable, semiconducting binary compound composed of barium and phosphorus.
About Ba4P3
Ba4P3 is a binary phosphide characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of barium and phosphorus atoms that maintains integrity under standard conditions.
This compound is of significant interest in solid-state chemistry due to its structural consistency across multiple databases. Its stable configuration makes it a compelling subject for researchers investigating the fundamental electronic properties of alkaline-earth metal phosphides.
Key Properties
Cross-validated computational properties for Ba4P3, 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 Ba4P3, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 0.77 | 0.0000 | -4.421 | 4.40 |
| I4/mmm (No. 139) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 2.77 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.08 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.38 |
Applications
Where Ba4P3 is used.
Frequently Asked Questions
Common questions about Ba4P3, answered from cross-validated data.
What is Ba4P3?
Ba4P3 is a stable, semiconducting binary compound composed of barium and phosphorus.
What is Ba4P3 used for?
What is the band gap of Ba4P3?
Is Ba4P3 a metal, semiconductor, or insulator?
Is Ba4P3 thermodynamically stable?
What is the crystal structure of Ba4P3?
What is the density of Ba4P3?
How many polymorphs of Ba4P3 are known?
What elements does Ba4P3 contain?
Where does the data for Ba4P3 come from?
How It Compares
As a distinct binary phosphide, Ba4P3 serves as a foundational example of stable stoichiometry within the barium-phosphorus system, representing a well-defined phase that occupies a favorable position on the thermodynamic convex hull.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- mpaloe — Data from mpaloe.
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