TlHO
TlHO is a metastable semiconducting compound consisting of thallium, hydrogen, and oxygen atoms.
About TlHO
TlHO is a semiconducting compound composed of thallium, hydrogen, and oxygen. As a metastable material, it represents a unique chemical configuration that is the subject of ongoing structural investigation across multiple databases. Its electronic character suggests potential utility in specialized semiconductor research where specific band structures are required. Because it exists in a metastable state, it offers researchers a distinct opportunity to study phase transitions and synthesis pathways that are not accessible in more stable, naturally occurring oxides. This compound serves as a valuable case study for understanding the complex bonding behavior of heavy metal hydroxides in solid-state chemistry.
Key Properties
Cross-validated computational properties for TlHO, 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 TlHO. 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 TlHO, 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. |
|---|---|---|---|---|---|
| — | — | 1.78 | 0.0135 | -0.941 | — |
| C2 (No. 5) | monoclinic | 1.48 | 0.0331 | -4.585 | 6.86 |
| — | — | 1.27 | 0.0409 | -0.913 | — |
| — | — | 1.34 | 0.0529 | -0.901 | — |
| — | — | 1.34 | 0.0653 | -0.889 | — |
| — | — | 0.00 | 0.0770 | -0.877 | — |
| — | — | 1.09 | 0.0797 | -0.875 | — |
| P1 (No. 1) | triclinic | 1.51 | 0.0863 | -4.532 | 6.67 |
| — | — | 0.69 | 0.1027 | -0.852 | — |
| — | — | 0.38 | 0.1030 | -0.851 | — |
| P4mm (No. 99) | tetragonal | 1.95 | 0.4747 | -0.362 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.9535 | 0.117 | — |
Applications
Where TlHO is used.
Frequently Asked Questions
Common questions about TlHO, answered from cross-validated data.
What is TlHO?
TlHO is a metastable semiconducting compound consisting of thallium, hydrogen, and oxygen atoms.
What is TlHO used for?
What is the band gap of TlHO?
Is TlHO a metal, semiconductor, or insulator?
Is TlHO thermodynamically stable?
What is the crystal structure of TlHO?
What is the density of TlHO?
How many polymorphs of TlHO are known?
What elements does TlHO contain?
Where does the data for TlHO come from?
How It Compares
As a unique inorganic compound, TlHO occupies a specialized niche in materials science. Without direct structural siblings in its immediate class, it serves as a primary reference point for investigating the interplay between heavy thallium cations and hydroxyl groups in a semiconducting framework.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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