HfI3
Hafnium triiodide is a metal halide compound composed of hafnium and iodine. It is primarily utilized as a precursor in chemical vapor transport processes and as a reagent in specialized inorganic synthesis.
HfI
Overview
Key Properties
Cross-validated computational properties for HfI3, 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.
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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
49
4 databases, 15 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HfI3, 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. |
|---|---|---|---|---|---|
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0000 | -4.797 | 5.70 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 5.40 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.22 |
| P1 (No. 1) | Triclinic | — | — | — | 8.99 |
| P1 (No. 1) | Triclinic | — | — | — | 5.35 |
| C2 (No. 5) | Monoclinic | — | — | — | 6.55 |
| P21/m (No. 11) | Monoclinic | — | — | — | 7.41 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.26 |
| P21/m (No. 11) | Monoclinic | — | — | — | 6.16 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.69 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.11 |
| P63/mcm (No. 193) | Hexagonal | — | — | — | 5.46 |
Uses
Applications
Where HfI3 is used.
Chemical vapor transportInorganic synthesisMaterials research
Reference
Frequently Asked Questions
Common questions about HfI3, answered from cross-validated data.
What is HfI3?
Hafnium triiodide is a metal halide compound composed of hafnium and iodine. It is primarily utilized as a precursor in chemical vapor transport processes and as a reagent in specialized inorganic synthesis.
More questions
What is HfI3 used for?
HfI3 is used in chemical vapor transport, inorganic synthesis, and materials research.
What is the band gap of HfI3?
HfI3 is computed to be metallic (no band gap) in the reported DFT structures.
Is HfI3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is HfI3 thermodynamically stable?
Yes — HfI3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of HfI3?
The lowest-energy reported polymorph of HfI3 is hexagonal symmetry, space group P63/mcm (No. 193).
What is the density of HfI3?
The computed density of the ground-state structure of HfI3 is 5.70 g/cm³.
How many polymorphs of HfI3 are known?
49 structures of HfI3 are reported across 4 databases, spanning 15 distinct space groups.
What elements does HfI3 contain?
HfI3 contains Hf and I (2 elements).
Where does the data for HfI3 come from?
HfI3 data is cross-referenced from materials_project, mpaloe, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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