FeAs2
FeAs2 has a DFT band gap of 0.28 eV across 29 reported structures in 9 space groups; its lowest-energy polymorph is orthorhombic (Pnnm (No. 58)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for FeAs2, aggregated across 3 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.
0.28 eV
Range across DFT structures
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.
29
3 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for FeAs2, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.28 | 0.0000 | -6.194 | 7.60 |
| Pnnm (No. 58) | — | — | — | — | — |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 7.81 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 7.42 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.01 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.97 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.67 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.76 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.91 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.67 |
| Pm (No. 6) | Monoclinic | — | — | — | 5.78 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 5.22 |
Reference
Frequently Asked Questions
Common questions about FeAs2, answered from cross-validated data.
What is the band gap of FeAs2?
FeAs2 has a DFT-computed band gap of 0.28 eV across 29 reported structures.
More questions
Is FeAs2 a metal, semiconductor, or insulator?
With a band gap up to 0.28 eV it is a semiconductor.
Is FeAs2 thermodynamically stable?
Yes — FeAs2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of FeAs2?
The lowest-energy reported polymorph of FeAs2 is orthorhombic symmetry, space group Pnnm (No. 58).
What is the density of FeAs2?
The computed density of the ground-state structure of FeAs2 is 7.60 g/cm³.
How many polymorphs of FeAs2 are known?
29 structures of FeAs2 are reported across 3 databases, spanning 9 distinct space groups.
What elements does FeAs2 contain?
FeAs2 contains As and Fe (2 elements).
Where does the data for FeAs2 come from?
FeAs2 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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