Ba3P2
barium phosphide · tribarium diphosphide
Barium phosphide is a stable, semiconducting binary compound consisting of barium and phosphorus atoms.
About barium phosphide
Barium phosphide is a binary inorganic compound composed of barium and phosphorus. As a thermodynamically stable material situated on the convex hull, it exhibits robust structural integrity, making it a reliable subject for research into phosphide-based semiconductors. Its electronic character suggests potential utility in specialized electronic or optoelectronic device architectures where specific semiconducting behaviors are required. The material is characterized by its structural diversity, with multiple reported configurations across major materials databases, highlighting its significance in solid-state chemistry. This versatility allows researchers to investigate how different atomic arrangements influence its fundamental properties, contributing to the broader understanding of alkaline earth metal pnictides.
Key Properties
Cross-validated computational properties for barium phosphide, aggregated across 4 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 Ba3P2. 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 Ba3P2, 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. |
|---|---|---|---|---|---|
| — | — | 1.03 | 0.0000 | -1.064 | — |
| I-42d (No. 122) | tetragonal | 0.38 | 0.0000 | -4.299 | 4.34 |
| — | — | 0.46 | 0.0480 | -1.016 | — |
| Pm-3m (No. 221) | cubic | 0.20 | 0.3651 | -0.624 | — |
| Pm-3m (No. 221) | cubic | 0.07 | 0.4421 | -3.857 | 3.56 |
| P-3m1 (No. 164) | trigonal | — | — | -4.268 | 4.29 |
| R-3m (No. 166) | trigonal | — | — | -4.191 | 3.65 |
Applications
Where barium phosphide is used.
Frequently Asked Questions
Common questions about barium phosphide, answered from cross-validated data.
What is Ba3P2?
Barium phosphide is a stable, semiconducting binary compound consisting of barium and phosphorus atoms.
What is Ba3P2 used for?
What is the band gap of Ba3P2?
Is Ba3P2 a metal, semiconductor, or insulator?
Is Ba3P2 thermodynamically stable?
What is the crystal structure of Ba3P2?
What is the density of Ba3P2?
How many polymorphs of Ba3P2 are known?
What elements does Ba3P2 contain?
Where does the data for Ba3P2 come from?
How It Compares
As a member of the alkaline earth phosphide family, barium phosphide serves as a fundamental example of how heavy group two cations interact with phosphorus to form stable, semiconducting lattices. Unlike more reactive or volatile phosphides, its position on the convex hull indicates a high degree of thermodynamic stability, positioning it as a foundational reference point for studying the electronic trends within this class of binary materials.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
Analyze Ba3P2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →