BaZn
Barium zincide is an intermetallic compound formed from barium and zinc. It is primarily studied in materials science for its structural properties and as a precursor in the synthesis of more complex ternary or quaternary metallic phases.
BaZn
Overview
Key Properties
Cross-validated computational properties for BaZn, 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.
0.004 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.
Near hull (likely stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
43
4 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaZn, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0035 | -1.757 | 4.96 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.67 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.60 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.90 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.68 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.78 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.04 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.70 |
| P21 (No. 4) | Monoclinic | — | — | — | 2.98 |
| P21 (No. 4) | Monoclinic | — | — | — | 3.21 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.45 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.52 |
Uses
Applications
Where BaZn is used.
Materials science researchPrecursor for intermetallic synthesis
Reference
Frequently Asked Questions
Common questions about BaZn, answered from cross-validated data.
What is BaZn?
Barium zincide is an intermetallic compound formed from barium and zinc. It is primarily studied in materials science for its structural properties and as a precursor in the synthesis of more complex ternary or quaternary metallic phases.
More questions
What is BaZn used for?
BaZn is used in materials science research and precursor for intermetallic synthesis.
What is the band gap of BaZn?
BaZn is computed to be metallic (no band gap) in the reported DFT structures.
Is BaZn a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is BaZn thermodynamically stable?
BaZn has a lowest energy above hull of 0.004 eV/atom (near hull (likely stable)).
What is the crystal structure of BaZn?
The lowest-energy reported polymorph of BaZn is cubic symmetry, space group Pm-3m (No. 221).
What is the density of BaZn?
The computed density of the ground-state structure of BaZn is 4.96 g/cm³.
How many polymorphs of BaZn are known?
43 structures of BaZn are reported across 4 databases, spanning 11 distinct space groups.
What elements does BaZn contain?
BaZn contains Ba and Zn (2 elements).
Where does the data for BaZn come from?
BaZn data is cross-referenced from materials_project, mpaloe, jarvis.
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).
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