Ba5P4
Ba5P4 is a thermodynamically stable semiconducting binary phosphide used in materials research.
About Ba5P4
Ba5P4 is a binary phosphide composed of barium and phosphorus. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement within the barium-phosphorus chemical space. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic investigations. The existence of multiple reported structural variations across databases underscores its complexity and the ongoing interest in its crystallographic diversity. This compound serves as a fundamental building block for exploring the interplay between alkaline earth metals and pnictogens, offering a stable platform for studying structure-property relationships in semiconducting materials. Its unique stoichiometry allows for distinct bonding environments that are essential for tailoring material performance in high-tech applications.
Key Properties
Cross-validated computational properties for Ba5P4, aggregated across 5 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 Ba5P4. 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 Ba5P4, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 1.17 | 0.0000 | -4.483 | 4.48 |
| — | — | 1.05 | 0.0000 | -1.121 | — |
| Pnma (No. 62) | orthorhombic | 0.94 | 0.0000 | -4.483 | 4.48 |
| Pnma (No. 62) | orthorhombic | — | — | — | — |
| I4/mmm (No. 139) | tetragonal | — | — | -3.777 | 4.05 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.66 |
Applications
Where Ba5P4 is used.
Frequently Asked Questions
Common questions about Ba5P4, answered from cross-validated data.
What is Ba5P4?
Ba5P4 is a thermodynamically stable semiconducting binary phosphide used in materials research.
What is Ba5P4 used for?
What is the band gap of Ba5P4?
Is Ba5P4 a metal, semiconductor, or insulator?
Is Ba5P4 thermodynamically stable?
What is the crystal structure of Ba5P4?
What is the density of Ba5P4?
How many polymorphs of Ba5P4 are known?
What elements does Ba5P4 contain?
Where does the data for Ba5P4 come from?
How It Compares
As a stable binary phosphide, Ba5P4 occupies a distinct position in the landscape of barium-based pnictides. Unlike more common or simpler binary phases, this compound exhibits a complex structural framework that highlights the versatility of barium-phosphorus bonding, providing a unique reference point for researchers investigating the electronic behavior of metal-rich phosphides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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