HfMgZn2
HfMgZn2 has a DFT band gap of 0.27 eV across 2 reported structures in 2 space groups; its lowest-energy polymorph is orthorhombic (Immm (No. 71)). Cross-validated across 2 computational databases.
HfMgZn
At a glance
Key Properties
Cross-validated computational properties for HfMgZn2, 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.
0.27 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.
2.255 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.
Stable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
2
2 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for HfMgZn2, 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 | 0.27 | 2.2554 | -1.438 | 0.56 |
| Fm-3m (No. 225) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about HfMgZn2, answered from cross-validated data.
What is the band gap of HfMgZn2?
HfMgZn2 has a DFT-computed band gap of 0.27 eV across 2 reported structures.
More questions
Is HfMgZn2 a metal, semiconductor, or insulator?
With a band gap up to 0.27 eV it is a semiconductor.
Is HfMgZn2 thermodynamically stable?
HfMgZn2 has a lowest energy above hull of 2.255 eV/atom (stable).
What is the crystal structure of HfMgZn2?
The lowest-energy reported polymorph of HfMgZn2 is orthorhombic symmetry, space group Immm (No. 71).
What is the density of HfMgZn2?
The computed density of the ground-state structure of HfMgZn2 is 0.56 g/cm³.
How many polymorphs of HfMgZn2 are known?
2 structures of HfMgZn2 are reported across 2 databases, spanning 2 distinct space groups.
What elements does HfMgZn2 contain?
HfMgZn2 contains Hf, Mg, and Zn (3 elements).
Where does the data for HfMgZn2 come from?
HfMgZn2 data is cross-referenced from materials_project, jarvis.
Reading
Related Research
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
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