TlF2
TlF2 has a DFT band gap of 0.22–1.20 eV across 63 reported structures in 16 space groups. Cross-validated across 2 computational databases.
Key Properties
Cross-validated computational properties for TlF2, 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 TlF2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (oqmd) reports a hull energy for TlF2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for TlF2, 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. |
|---|---|---|---|---|---|
| — | — | 1.20 | 0.0000 | -2.104 | — |
| — | — | 0.00 | 0.1172 | -1.986 | — |
| — | — | 0.00 | 0.1449 | -1.959 | — |
| — | — | 0.22 | 0.2061 | -1.898 | — |
| — | — | 0.00 | 0.4203 | -1.683 | — |
| — | — | 0.00 | 1.0620 | -1.042 | — |
| P21 (No. 4) | monoclinic | — | — | — | 7.37 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 4.72 |
| P1 (No. 1) | triclinic | — | — | — | 8.81 |
| P1 (No. 1) | triclinic | — | — | — | 5.47 |
| P1 (No. 1) | triclinic | — | — | — | 9.94 |
| P1 (No. 1) | triclinic | — | — | — | 6.26 |
Frequently Asked Questions
Common questions about TlF2, answered from cross-validated data.
What is the band gap of TlF2?
TlF2 has a DFT-computed band gap of 0.22–1.20 eV across 63 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
Is TlF2 a metal, semiconductor, or insulator?
Is TlF2 thermodynamically stable?
How many polymorphs of TlF2 are known?
What elements does TlF2 contain?
Where does the data for TlF2 come from?
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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