Hf3P2
Hafnium phosphide is a binary inorganic compound composed of hafnium and phosphorus. It is primarily studied for its potential properties in advanced materials research and semiconductor applications.
HfP
Overview
Key Properties
Cross-validated computational properties for Hf3P2, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
37
6 databases, 15 space groups
Validation
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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
4
aflow, jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -31.947 | 11.14 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 6.98 |
| C2/m (No. 12) | Monoclinic | — | — | — | 13.51 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.85 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.23 |
| P-1 (No. 2) | Triclinic | — | — | — | 11.22 |
| P1 (No. 1) | Triclinic | — | — | — | 8.27 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.94 |
| Pnma (No. 62) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 10.99 |
| Pnma (No. 62) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 9.69 |
Uses
Applications
Where Hf3P2 is used.
Materials science researchSemiconductor development
Reference
Frequently Asked Questions
Common questions about Hf3P2, answered from cross-validated data.
What is Hf3P2?
Hafnium phosphide is a binary inorganic compound composed of hafnium and phosphorus. It is primarily studied for its potential properties in advanced materials research and semiconductor applications.
More questions
What is Hf3P2 used for?
Hf3P2 is used in materials science research and semiconductor development.
What is the band gap of Hf3P2?
Hf3P2 is computed to be metallic (no band gap) in the reported DFT structures.
Is Hf3P2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Hf3P2 thermodynamically stable?
Yes — Hf3P2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Hf3P2?
The lowest-energy reported polymorph of Hf3P2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Hf3P2?
The computed density of the ground-state structure of Hf3P2 is 11.14 g/cm³.
How many polymorphs of Hf3P2 are known?
37 structures of Hf3P2 are reported across 6 databases, spanning 15 distinct space groups.
What elements does Hf3P2 contain?
Hf3P2 contains Hf and P (2 elements).
Where does the data for Hf3P2 come from?
Hf3P2 data is cross-referenced from materials_project, mpaloe, jarvis, nomad, aflow, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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