Ce2FeSi3
Ce2FeSi3 has a DFT band gap of Metallic / not reported across 6 reported structures in 1 space group; its lowest-energy polymorph is hexagonal (P-6m2 (No. 187)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Ce2FeSi3, 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.
0.107 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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ce2FeSi3, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1069 | -6.637 | 6.07 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 6.07 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 6.18 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 6.15 |
| — | — | — | — | — | 6.10 |
| P-6m2 (No. 187) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Ce2FeSi3, answered from cross-validated data.
What is the band gap of Ce2FeSi3?
Ce2FeSi3 is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Ce2FeSi3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Ce2FeSi3 thermodynamically stable?
Ce2FeSi3 has a lowest energy above hull of 0.107 eV/atom (above hull).
What is the crystal structure of Ce2FeSi3?
The lowest-energy reported polymorph of Ce2FeSi3 is hexagonal symmetry, space group P-6m2 (No. 187).
What is the density of Ce2FeSi3?
The computed density of the ground-state structure of Ce2FeSi3 is 6.07 g/cm³.
How many polymorphs of Ce2FeSi3 are known?
6 structures of Ce2FeSi3 are reported across 4 databases, spanning 1 distinct space group.
What elements does Ce2FeSi3 contain?
Ce2FeSi3 contains Ce, Fe, and Si (3 elements).
Where does the data for Ce2FeSi3 come from?
Ce2FeSi3 data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
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Related Compounds
Other Rare-Earth Permanent Magnets 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.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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