Ba3P4
Ba3P4 is a thermodynamically stable semiconducting compound composed of barium and phosphorus.
About Ba3P4
Ba3P4 is a thermodynamically stable binary phosphide that sits securely on the convex hull, indicating robust structural integrity. As a semiconducting material, it represents a specialized composition within the barium-phosphorus system that has garnered significant interest for its distinct electronic behavior.
With a wealth of structural data available across multiple databases, this compound serves as a key reference point for researchers studying complex pnictides. Its stability and predictable electronic character make it a subject of ongoing investigation for potential integration into next-generation electronic and optoelectronic devices.
Key Properties
Cross-validated computational properties for Ba3P4, aggregated across 6 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 Ba3P4. 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 Ba3P4, 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. |
|---|---|---|---|---|---|
| — | — | 0.58 | 0.0000 | -1.092 | — |
| Fdd2 (No. 43) | orthorhombic | 0.48 | 0.0000 | -4.866 | 4.14 |
| Fdd2 (No. 43) | orthorhombic | 0.44 | 0.0000 | -1.055 | — |
| Fdd2 (No. 43) | orthorhombic | — | — | — | 4.27 |
| P1 (No. 1) | triclinic | — | — | — | 3.04 |
| R-3m (No. 166) | trigonal | — | — | — | 4.74 |
| R-3m (No. 166) | trigonal | — | — | — | 4.29 |
| Fdd2 (No. 43) | orthorhombic | — | — | — | 4.12 |
| Fdd2 (No. 43) | orthorhombic | — | — | — | 4.18 |
| P1 (No. 1) | triclinic | — | — | — | 2.93 |
| P6/mmm (No. 191) | hexagonal | — | — | -4.333 | 3.50 |
| P-1 (No. 2) | triclinic | — | — | — | 3.62 |
Applications
Where Ba3P4 is used.
Frequently Asked Questions
Common questions about Ba3P4, answered from cross-validated data.
What is Ba3P4?
Ba3P4 is a thermodynamically stable semiconducting compound composed of barium and phosphorus.
What is Ba3P4 used for?
What is the band gap of Ba3P4?
Is Ba3P4 a metal, semiconductor, or insulator?
Is Ba3P4 thermodynamically stable?
What is the crystal structure of Ba3P4?
What is the density of Ba3P4?
How many polymorphs of Ba3P4 are known?
What elements does Ba3P4 contain?
Where does the data for Ba3P4 come from?
How It Compares
As a stable binary phosphide, Ba3P4 occupies a unique position in the landscape of barium-based semiconductors, serving as a primary model for understanding the structural diversity and bonding characteristics inherent in this specific chemical family.
Data sources & attribution
- 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)
- 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)
- 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.
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
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