Ba2In
This intermetallic compound is composed of barium and indium. It is primarily studied by researchers in solid-state chemistry to understand the structural properties and bonding characteristics of alkaline earth metal-indium systems.
BaIn
Overview
Key Properties
Cross-validated computational properties for Ba2In, 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.
0.001 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.
29
5 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2In, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0008 | -2.498 | 4.81 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.45 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.58 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.70 |
| P1 (No. 1) | Triclinic | — | — | — | 3.41 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.46 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.44 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 3.06 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.79 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 2.74 |
| P1 (No. 1) | Triclinic | — | — | — | 3.40 |
| P1 (No. 1) | Triclinic | — | — | — | 3.47 |
Uses
Applications
Where Ba2In is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Ba2In, answered from cross-validated data.
What is Ba2In?
This intermetallic compound is composed of barium and indium. It is primarily studied by researchers in solid-state chemistry to understand the structural properties and bonding characteristics of alkaline earth metal-indium systems.
More questions
What is Ba2In used for?
Ba2In is used in materials science research and solid-state chemistry studies.
What is the band gap of Ba2In?
Ba2In is computed to be metallic (no band gap) in the reported DFT structures.
Is Ba2In a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ba2In thermodynamically stable?
Yes — Ba2In sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2In?
The lowest-energy reported polymorph of Ba2In is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of Ba2In?
The computed density of the ground-state structure of Ba2In is 4.81 g/cm³.
How many polymorphs of Ba2In are known?
29 structures of Ba2In are reported across 5 databases, spanning 8 distinct space groups.
What elements does Ba2In contain?
Ba2In contains Ba and In (2 elements).
Where does the data for Ba2In come from?
Ba2In data is cross-referenced from materials_project, mpaloe, nomad, 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.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- 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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