Fe3S4
Greigite · cubic iron sulfide
Greigite is a magnetic iron sulfide mineral that shares a structural similarity with magnetite. It is primarily studied for its role in geomagnetism and its formation by magnetotactic bacteria.
FeS
Overview
Key Properties
Cross-validated computational properties for Greigite, aggregated across 5 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.
0.136 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
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
17
5 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Fe3S4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.1362 | -6.654 | 4.61 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1764 | -6.614 | 4.75 |
| R-3m (No. 166) | trigonal | 0.00 | 0.2061 | -6.584 | 4.56 |
| R-3m (No. 166) | trigonal | 0.00 | 0.2142 | -6.576 | 4.56 |
| R3m (No. 160) | trigonal | 0.00 | 0.3715 | -6.419 | 4.74 |
| — | — | — | — | — | 5.23 |
| R-3m (No. 166) | — | — | — | — | — |
| — | — | — | — | — | 5.23 |
| R-3m (No. 166) | — | — | — | — | — |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 3.13 |
| — | — | — | — | — | 5.23 |
| R3m (No. 160) | — | — | — | — | — |
Uses
Applications
Where Greigite is used.
geological researchbiomagnetism studiespaleomagnetism
Reference
Frequently Asked Questions
Common questions about Greigite, answered from cross-validated data.
What is Fe3S4?
Greigite is a magnetic iron sulfide mineral that shares a structural similarity with magnetite. It is primarily studied for its role in geomagnetism and its formation by magnetotactic bacteria.
More questions
What is Fe3S4 used for?
Greigite (Fe3S4) is used in geological research, biomagnetism studies, and paleomagnetism.
What is the band gap of Fe3S4?
Greigite (Fe3S4) is computed to be metallic (no band gap) in the reported DFT structures.
Is Fe3S4 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Fe3S4 thermodynamically stable?
Greigite (Fe3S4) has a lowest energy above hull of 0.136 eV/atom (above hull).
What is the crystal structure of Fe3S4?
The lowest-energy reported polymorph of Greigite (Fe3S4) is cubic symmetry, space group Fd-3m (No. 227).
What is the density of Fe3S4?
The computed density of the ground-state structure of Greigite (Fe3S4) is 4.61 g/cm³.
How many polymorphs of Fe3S4 are known?
17 structures of Fe3S4 are reported across 5 databases, spanning 6 distinct space groups.
What elements does Fe3S4 contain?
Greigite (Fe3S4) contains Fe and S (2 elements).
Where does the data for Fe3S4 come from?
Fe3S4 data is cross-referenced from materials_project, omat24, jarvis, aflow, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- mpaloe — Data from mpaloe.
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