Ba2CaMoO6
Barium calcium molybdate
This compound is a complex oxide belonging to the double perovskite family. It is primarily studied for its structural and electronic properties in the field of solid-state chemistry and materials science.
BaCaMoO
Overview
Key Properties
Cross-validated computational properties for Ba2CaMoO6, aggregated across 3 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.
2.26 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.
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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba2CaMoO6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.26 | 0.0000 | -7.540 | 5.48 |
| — | — | — | — | — | 5.48 |
| Fm-3m (No. 225) | — | — | — | — | — |
Uses
Applications
Where Ba2CaMoO6 is used.
Solid oxide fuel cell researchCatalysis studiesDielectric material investigation
Reference
Frequently Asked Questions
Common questions about Ba2CaMoO6, answered from cross-validated data.
What is Ba2CaMoO6?
This compound is a complex oxide belonging to the double perovskite family. It is primarily studied for its structural and electronic properties in the field of solid-state chemistry and materials science.
More questions
What is Ba2CaMoO6 used for?
Ba2CaMoO6 is used in solid oxide fuel cell research, catalysis studies, and dielectric material investigation.
What is the band gap of Ba2CaMoO6?
Ba2CaMoO6 has a DFT-computed band gap of 2.26 eV across 3 reported structures.
Is Ba2CaMoO6 a metal, semiconductor, or insulator?
With a band gap up to 2.26 eV it is a semiconductor.
Is Ba2CaMoO6 thermodynamically stable?
Yes — Ba2CaMoO6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba2CaMoO6?
The lowest-energy reported polymorph of Ba2CaMoO6 is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Ba2CaMoO6?
The computed density of the ground-state structure of Ba2CaMoO6 is 5.48 g/cm³.
How many polymorphs of Ba2CaMoO6 are known?
3 structures of Ba2CaMoO6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba2CaMoO6 contain?
Ba2CaMoO6 contains Ba, Ca, Mo, and O (4 elements).
Where does the data for Ba2CaMoO6 come from?
Ba2CaMoO6 data is cross-referenced from materials_project, omat24, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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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