TlFeO3
TlFeO3 has a DFT band gap of 0.55–0.66 eV across 16 reported structures in 1 space group; its reference structure is orthorhombic (Pnma (No. 62)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TlFeO3, 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.
0.55–0.66 eV
Range across DFT structures · ground state: narrow gap
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.
0.027 eV/atom
Best (lowest) across sources
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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of TlFeO3. 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.
0.72 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.069 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for TlFeO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.56 | 0.0266 | -1.267 | — |
| — | — | 0.00 | 0.0440 | -1.250 | — |
| Pnma (No. 62) | orthorhombic | 0.70 | 0.0473 | -6.494 | 8.62 |
| — | — | 0.00 | 0.0625 | -1.231 | — |
| — | — | 0.00 | 0.0625 | -1.231 | — |
| — | — | 0.00 | 0.0639 | -1.230 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0961 | -1.057 | — |
| — | — | 0.55 | 0.1411 | -1.152 | — |
| — | — | 0.66 | 0.1478 | -1.146 | — |
| — | — | 0.55 | 0.2166 | -1.077 | — |
| — | — | 0.00 | 0.2853 | -1.008 | — |
| — | — | 0.00 | 0.2855 | -1.008 | — |
Reference
Frequently Asked Questions
Common questions about TlFeO3, answered from cross-validated data.
What is the band gap of TlFeO3?
TlFeO3 has a DFT-computed band gap of 0.55–0.66 eV across 16 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is TlFeO3 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 0.66 eV (a semiconductor). Measured gaps are typically larger.
Is TlFeO3 thermodynamically stable?
TlFeO3 has a lowest energy above hull of 0.027 eV/atom (metastable).
What is the crystal structure of TlFeO3?
The reference structure of TlFeO3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of TlFeO3?
The computed density of the ground-state structure of TlFeO3 is 8.62 g/cm³.
How many polymorphs of TlFeO3 are known?
16 structures of TlFeO3 are reported across 2 databases, spanning 1 distinct space group.
What elements does TlFeO3 contain?
TlFeO3 contains Fe, O, and Tl (3 elements).
Where does the data for TlFeO3 come from?
TlFeO3 data is cross-referenced from oqmd, materials_project, jarvis, cod.
Explore
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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)
- 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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