Tl2MoO4
Tl2MoO4 is a stable, wide-gap insulating inorganic compound composed of thallium, molybdenum, and oxygen.
About Tl2MoO4
Tl2MoO4 is a structurally rich inorganic compound that exists as a thermodynamically stable phase. Its electronic character is defined by a wide band gap, classifying it as an insulator that is of interest for fundamental solid-state studies.
Because it sits on the convex hull, this material exhibits robust stability. Its presence across multiple structural databases underscores its significance as a well-characterized member of the thallium-molybdenum-oxygen system.
Key Properties
Cross-validated computational properties for Tl2MoO4, 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.
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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Tl2MoO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Tl2MoO4, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 3.46 | 0.0000 | -6.713 | 6.95 |
| C2 (No. 5) | monoclinic | 3.21 | 0.0000 | -1.702 | — |
| — | — | 3.14 | 0.0000 | -1.775 | — |
| — | — | 3.00 | 0.0054 | -1.769 | — |
| P-3m1 (No. 164) | trigonal | 3.28 | 0.0095 | -6.704 | 6.87 |
| P-3m1 (No. 164) | trigonal | 3.15 | 0.0108 | -1.691 | — |
| — | — | 2.84 | 0.0118 | -1.763 | — |
| — | — | 1.97 | 0.0385 | -1.736 | — |
| — | — | 3.25 | 0.0500 | -1.725 | — |
| C2 (No. 5) | monoclinic | — | — | — | 6.93 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.86 |
| C2 (No. 5) | monoclinic | — | — | — | 6.96 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Tl2MoO4.
Applications
Where Tl2MoO4 is used.
Frequently Asked Questions
Common questions about Tl2MoO4, answered from cross-validated data.
What is Tl2MoO4?
Tl2MoO4 is a stable, wide-gap insulating inorganic compound composed of thallium, molybdenum, and oxygen.
What is Tl2MoO4 used for?
What is the band gap of Tl2MoO4?
Is Tl2MoO4 a metal, semiconductor, or insulator?
Is Tl2MoO4 thermodynamically stable?
What is the crystal structure of Tl2MoO4?
What is the density of Tl2MoO4?
How many polymorphs of Tl2MoO4 are known?
How is Tl2MoO4 synthesized?
What elements does Tl2MoO4 contain?
Where does the data for Tl2MoO4 come from?
How It Compares
As a standalone entry in this context, Tl2MoO4 serves as a primary reference point for the thallium molybdate family, demonstrating the structural versatility inherent in heavy-metal oxo-anion systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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