TiFeSb
TiFeSb has a DFT band gap of Metallic / not reported across 10 reported structures in 3 space groups; its lowest-energy polymorph is cubic (F-43m (No. 216)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for TiFeSb, aggregated across 4 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.
Metallic / not reported
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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TiFeSb, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.00 | 0.0000 | -7.263 | 6.94 |
| F-43m (No. 216) | Cubic | — | — | — | 7.06 |
| F-43m (No. 216) | Cubic | — | — | — | 6.85 |
| F-43m (No. 216) | Cubic | — | — | — | 6.94 |
| P1 (No. 1) | Triclinic | — | — | — | 4.40 |
| No. 0 | unknown | — | — | — | 1.78 |
| No. 0 | unknown | — | — | — | 2.66 |
| F-43m (No. 216) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 5.20 |
| P1 (No. 1) | Triclinic | — | — | — | 5.33 |
Reference
Frequently Asked Questions
Common questions about TiFeSb, answered from cross-validated data.
What is the band gap of TiFeSb?
TiFeSb is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is TiFeSb a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is TiFeSb thermodynamically stable?
Yes — TiFeSb sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TiFeSb?
The lowest-energy reported polymorph of TiFeSb is cubic symmetry, space group F-43m (No. 216).
What is the density of TiFeSb?
The computed density of the ground-state structure of TiFeSb is 6.94 g/cm³.
How many polymorphs of TiFeSb are known?
10 structures of TiFeSb are reported across 4 databases, spanning 3 distinct space groups.
What elements does TiFeSb contain?
TiFeSb contains Fe, Sb, and Ti (3 elements).
Where does the data for TiFeSb come from?
TiFeSb data is cross-referenced from materials_project, mpaloe, cod, jarvis.
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Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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