Hf2Sb3
Hafnium antimonide is a binary intermetallic compound composed of hafnium and antimony. It is primarily studied in materials science research for its structural properties and potential applications in advanced electronic or thermoelectric devices.
HfSb
Overview
Key Properties
Cross-validated computational properties for Hf2Sb3, aggregated across 3 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.
0.19 eV
Range across DFT structures
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.
3.403 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf2Sb3, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.19 | 3.4030 | -30.606 | 0.44 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.70 |
| Pm (No. 6) | Monoclinic | — | — | — | 7.11 |
| P1 (No. 1) | Triclinic | — | — | — | 5.85 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.95 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.43 |
| P-1 (No. 2) | Triclinic | — | — | — | 12.97 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.97 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.53 |
| P-3m1 (No. 164) | — | — | — | — | — |
| Pm (No. 6) | Monoclinic | — | — | — | 7.88 |
| C2 (No. 5) | Monoclinic | — | — | — | 9.90 |
Uses
Applications
Where Hf2Sb3 is used.
Materials science researchSolid-state physics studiesPotential thermoelectric development
Reference
Frequently Asked Questions
Common questions about Hf2Sb3, answered from cross-validated data.
What is Hf2Sb3?
Hafnium antimonide is a binary intermetallic compound composed of hafnium and antimony. It is primarily studied in materials science research for its structural properties and potential applications in advanced electronic or thermoelectric devices.
More questions
What is Hf2Sb3 used for?
Hf2Sb3 is used in materials science research, solid-state physics studies, and potential thermoelectric development.
What is the band gap of Hf2Sb3?
Hf2Sb3 has a DFT-computed band gap of 0.19 eV across 17 reported structures.
Is Hf2Sb3 a metal, semiconductor, or insulator?
With a band gap up to 0.19 eV it is a semiconductor.
Is Hf2Sb3 thermodynamically stable?
Hf2Sb3 has a lowest energy above hull of 3.403 eV/atom (above hull).
What is the crystal structure of Hf2Sb3?
The lowest-energy reported polymorph of Hf2Sb3 is tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of Hf2Sb3?
The computed density of the ground-state structure of Hf2Sb3 is 0.44 g/cm³.
How many polymorphs of Hf2Sb3 are known?
17 structures of Hf2Sb3 are reported across 3 databases, spanning 10 distinct space groups.
What elements does Hf2Sb3 contain?
Hf2Sb3 contains Hf and Sb (2 elements).
Where does the data for Hf2Sb3 come from?
Hf2Sb3 data is cross-referenced from materials_project, mpaloe, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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