BaFe2As2
BaFe2As2 has a DFT band gap of Metallic / not reported across 3 reported structures in 1 space group. Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BaFe2As2, aggregated across 1 database.
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.
—
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.
Not assessed
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
1 database, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for BaFe2As2, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about BaFe2As2, answered from cross-validated data.
What is the band gap of BaFe2As2?
BaFe2As2 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is BaFe2As2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of BaFe2As2?
The lowest-energy reported polymorph of BaFe2As2 is of symmetry, space group I4/mmm (No. 139).
How many polymorphs of BaFe2As2 are known?
3 structures of BaFe2As2 are reported across 1 database, spanning 1 distinct space group.
What elements does BaFe2As2 contain?
BaFe2As2 contains As, Ba, and Fe (3 elements).
Where does the data for BaFe2As2 come from?
BaFe2As2 data is cross-referenced from jarvis.
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Related Compounds
Other Skutterudite Thermoelectrics in the database.
Data sources & attribution
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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