NiO3Tl
NiO3Tl has a DFT band gap of 0.15 eV across 8 reported structures in 6 space groups; its reference structure is monoclinic (P21/c (No. 14)). Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for NiO3Tl, aggregated across 2 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 NiO3Tl. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for NiO3Tl, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for NiO3Tl, 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 | 0.0741 | -5.564 | 9.18 |
| P21/c (No. 14) | monoclinic | 0.15 | 0.0754 | -5.562 | 9.24 |
| R3c (No. 161) | trigonal | 0.00 | 0.1024 | -5.535 | 9.45 |
| Pm (No. 6) | monoclinic | 0.00 | 0.3046 | -5.333 | 8.96 |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.3659 | -5.272 | 9.49 |
| Cm (No. 8) | monoclinic | 0.00 | 0.3660 | -5.272 | 9.49 |
| P21/c (No. 14) | monoclinic | — | — | — | 9.69 |
| Pnma (No. 62) | orthorhombic | — | — | — | 9.69 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiO3Tl.
Frequently Asked Questions
Common questions about NiO3Tl, answered from cross-validated data.
What is the band gap of NiO3Tl?
NiO3Tl has a DFT-computed band gap of 0.15 eV across 8 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is NiO3Tl a metal, semiconductor, or insulator?
Is NiO3Tl thermodynamically stable?
What is the crystal structure of NiO3Tl?
What is the density of NiO3Tl?
How many polymorphs of NiO3Tl are known?
How is NiO3Tl synthesized?
What elements does NiO3Tl contain?
Where does the data for NiO3Tl come from?
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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