Be1Hf2Zn1
This is a complex intermetallic compound composed of beryllium, hafnium, and zinc. It is primarily studied in materials science research for its unique structural properties and potential behavior in specialized alloy systems.
BeHfZn
Overview
Key Properties
Cross-validated computational properties for Be1Hf2Zn1, aggregated across 2 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.
0.14 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.
3.769 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
2 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Be1Hf2Zn1, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.14 | 3.7690 | -2.655 | 0.84 |
| Amm2 (No. 38) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
Uses
Applications
Where Be1Hf2Zn1 is used.
Materials science researchFundamental crystallographic studiesAlloy development
Reference
Frequently Asked Questions
Common questions about Be1Hf2Zn1, answered from cross-validated data.
What is Be1Hf2Zn1?
This is a complex intermetallic compound composed of beryllium, hafnium, and zinc. It is primarily studied in materials science research for its unique structural properties and potential behavior in specialized alloy systems.
More questions
What is Be1Hf2Zn1 used for?
Be1Hf2Zn1 is used in materials science research, fundamental crystallographic studies, and alloy development.
What is the band gap of Be1Hf2Zn1?
Be1Hf2Zn1 has a DFT-computed band gap of 0.14 eV across 27 reported structures.
Is Be1Hf2Zn1 a metal, semiconductor, or insulator?
With a band gap up to 0.14 eV it is a semiconductor.
Is Be1Hf2Zn1 thermodynamically stable?
Be1Hf2Zn1 has a lowest energy above hull of 3.769 eV/atom (above hull).
What is the crystal structure of Be1Hf2Zn1?
The lowest-energy reported polymorph of Be1Hf2Zn1 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of Be1Hf2Zn1?
The computed density of the ground-state structure of Be1Hf2Zn1 is 0.84 g/cm³.
How many polymorphs of Be1Hf2Zn1 are known?
27 structures of Be1Hf2Zn1 are reported across 2 databases, spanning 14 distinct space groups.
What elements does Be1Hf2Zn1 contain?
Be1Hf2Zn1 contains Be, Hf, and Zn (3 elements).
Where does the data for Be1Hf2Zn1 come from?
Be1Hf2Zn1 data is cross-referenced from materials_project, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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