Hf3P2
Hf3P2 is a metallic, thermodynamically stable compound formed from hafnium and phosphorus.
About Hf3P2
Hf3P2 is a metallic phosphide compound composed of hafnium and phosphorus. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within the hafnium-phosphorus system.
Its metallic nature suggests potential utility in electronic or structural applications where conductive behavior is required. With numerous reported structures across multiple databases, this compound is a well-documented subject of interest for materials scientists studying transition metal phosphides.
Key Properties
Cross-validated computational properties for Hf3P2, aggregated across 7 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 Hf3P2. 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 Hf3P2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -1.256 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -1.163 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -31.947 | 11.14 |
| P1 (No. 1) | triclinic | — | — | — | 7.83 |
| P1 (No. 1) | triclinic | — | — | — | 8.27 |
| P-1 (No. 2) | triclinic | — | — | — | 11.22 |
| P-1 (No. 2) | triclinic | — | — | — | 11.23 |
| C2 (No. 5) | monoclinic | — | — | — | 11.58 |
| C2 (No. 5) | monoclinic | — | — | — | 8.07 |
| C2 (No. 5) | monoclinic | — | — | — | 9.09 |
| Pm (No. 6) | monoclinic | — | — | — | 8.04 |
| C2/m (No. 12) | monoclinic | — | — | — | 13.51 |
Applications
Where Hf3P2 is used.
Frequently Asked Questions
Common questions about Hf3P2, answered from cross-validated data.
What is Hf3P2?
Hf3P2 is a metallic, thermodynamically stable compound formed from hafnium and phosphorus.
What is Hf3P2 used for?
What is the band gap of Hf3P2?
Is Hf3P2 a metal, semiconductor, or insulator?
Is Hf3P2 thermodynamically stable?
What is the crystal structure of Hf3P2?
How many polymorphs of Hf3P2 are known?
What elements does Hf3P2 contain?
Where does the data for Hf3P2 come from?
How It Compares
As a thermodynamically stable metallic phosphide, Hf3P2 serves as a foundational example of hafnium-based binary systems, offering a baseline for understanding the structural diversity and stability trends found in transition metal pnictides.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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