Ba2Mo4O18Te2
Ba2Mo4O18Te2 is a complex, wide-gap insulating oxide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
About Ba2Mo4O18Te2
Ba2Mo4O18Te2 is a complex quaternary oxide containing barium, molybdenum, oxygen, and tellurium. As a wide-gap insulator, it exhibits distinct electronic properties characteristic of highly stable oxide frameworks.
Its status as a near-hull phase suggests that it is a viable target for experimental synthesis. The compound is currently being evaluated for its structural diversity, supported by multiple reported configurations across various databases.
Key Properties
Cross-validated computational properties for Ba2Mo4O18Te2, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Ba2Mo4O18Te2, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 3.01 | 0.0118 | -7.634 | 5.05 |
| P21 (No. 4) | monoclinic | 2.88 | 0.0121 | -7.634 | 5.12 |
| P21 (No. 4) | — | — | — | — | — |
| P21 (No. 4) | — | — | — | — | — |
| — | — | — | — | — | 3.90 |
| No. 0 | unknown | — | — | — | 2.74 |
| No. 0 | unknown | — | — | — | 1.34 |
| P21 (No. 4) | monoclinic | — | — | — | 2.73 |
| No. 0 | unknown | — | — | — | 2.88 |
Applications
Where Ba2Mo4O18Te2 is used.
Frequently Asked Questions
Common questions about Ba2Mo4O18Te2, answered from cross-validated data.
What is Ba2Mo4O18Te2?
Ba2Mo4O18Te2 is a complex, wide-gap insulating oxide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic stability.
What is Ba2Mo4O18Te2 used for?
What is the band gap of Ba2Mo4O18Te2?
Is Ba2Mo4O18Te2 a metal, semiconductor, or insulator?
Is Ba2Mo4O18Te2 thermodynamically stable?
What is the crystal structure of Ba2Mo4O18Te2?
What is the density of Ba2Mo4O18Te2?
How many polymorphs of Ba2Mo4O18Te2 are known?
What elements does Ba2Mo4O18Te2 contain?
Where does the data for Ba2Mo4O18Te2 come from?
How It Compares
As a unique quaternary oxide, Ba2Mo4O18Te2 represents a specialized structural motif within the broader landscape of complex molybdenum-tellurium oxides, serving as a benchmark for understanding stability in systems with high structural complexity.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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