Ba2Zn
This is an intermetallic compound composed of barium and zinc. It is primarily studied in the field of solid-state chemistry for its structural properties and potential roles in advanced materials research.
BaZn
Overview
Key Properties
Cross-validated computational properties for Ba2Zn, 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.
33
4 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2Zn, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0000 | -1.844 | 4.30 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 2.79 |
| I4/mmm (No. 139) | Tetragonal | — | — | — | 4.27 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 3.74 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.75 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.26 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.03 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.96 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.45 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.94 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.73 |
| — | — | — | — | — | 4.87 |
Uses
Applications
Where Ba2Zn is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ba2Zn, answered from cross-validated data.
What is Ba2Zn?
This is an intermetallic compound composed of barium and zinc. It is primarily studied in the field of solid-state chemistry for its structural properties and potential roles in advanced materials research.
More questions
What is Ba2Zn used for?
Ba2Zn is used in materials science research and solid-state chemistry studies.
What is the band gap of Ba2Zn?
Ba2Zn is computed to be metallic (no band gap) in the reported DFT structures.
Is Ba2Zn a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ba2Zn thermodynamically stable?
Yes — Ba2Zn sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2Zn?
The lowest-energy reported polymorph of Ba2Zn is tetragonal symmetry, space group I4/mmm (No. 139).
What is the density of Ba2Zn?
The computed density of the ground-state structure of Ba2Zn is 4.30 g/cm³.
How many polymorphs of Ba2Zn are known?
33 structures of Ba2Zn are reported across 4 databases, spanning 14 distinct space groups.
What elements does Ba2Zn contain?
Ba2Zn contains Ba and Zn (2 elements).
Where does the data for Ba2Zn come from?
Ba2Zn data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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