Ba2Mg17
Barium magnesium intermetallic
This intermetallic compound is a crystalline material composed of barium and magnesium. It is primarily studied for its structural properties and potential roles in advanced metallurgical research and hydrogen storage applications.
BaMg
Overview
Key Properties
Cross-validated computational properties for Ba2Mg17, aggregated across 5 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)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
5 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2Mg17, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.0000 | -1.690 | 2.27 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 2.24 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| — | — | — | — | — | 1.91 |
| R-3m (No. 166) | Trigonal | — | — | — | 2.26 |
| R-3m (No. 166) | Trigonal | — | — | — | 2.27 |
Uses
Applications
Where Ba2Mg17 is used.
Hydrogen storage researchMetallurgical alloyingMaterials science research
Reference
Frequently Asked Questions
Common questions about Ba2Mg17, answered from cross-validated data.
What is Ba2Mg17?
This intermetallic compound is a crystalline material composed of barium and magnesium. It is primarily studied for its structural properties and potential roles in advanced metallurgical research and hydrogen storage applications.
What is Ba2Mg17 used for?
Ba2Mg17 is used in hydrogen storage research, metallurgical alloying, and materials science research.
What is the band gap of Ba2Mg17?
Ba2Mg17 is computed to be metallic (no band gap) in the reported DFT structures.
Is Ba2Mg17 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ba2Mg17 thermodynamically stable?
Yes — Ba2Mg17 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2Mg17?
The lowest-energy reported polymorph of Ba2Mg17 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Ba2Mg17?
The computed density of the ground-state structure of Ba2Mg17 is 2.27 g/cm³.
How many polymorphs of Ba2Mg17 are known?
10 structures of Ba2Mg17 are reported across 5 databases, spanning 1 distinct space group.
What elements does Ba2Mg17 contain?
Ba2Mg17 contains Ba and Mg (2 elements).
Where does the data for Ba2Mg17 come from?
Ba2Mg17 data is cross-referenced from materials_project, aflow, mpaloe, jarvis, omat24.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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