Fe3S4
Traditional Materials TRAMP-ID: mp-850016 · Space group: R-3m (#166)
Basic Information
Formula
Fe3S4
MP-ID
mp-850016
Elements
2
Sites
14
Density
4.5561
g/cm³
Volume
215.61
ų
Cell a
6.8081
Å
Cell b
6.8081
Å
Cell c
6.8081
Å
α Angle
58.53
°
β Angle
58.53
°
γ Angle
58.53
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.77 | 5.6199 | 3.4 | (1,1,1) |
| 16.25 | 5.4542 | 19.3 | (1,0,0) |
| 26.19 | 3.4024 | 27.5 | (2,1,1) |
| 26.79 | 3.3280 | 26.8 | (1,0,-1) |
| 30.72 | 2.9105 | 44.7 | (2,2,1) |
| 31.24 | 2.8635 | 97.6 | (2,1,0) |
| 31.49 | 2.8409 | 46.9 | (1,1,-1) |
| 37.81 | 2.3791 | 100.0 | (2,2,0) |
| 45.85 | 1.9793 | 1.8 | (3,3,2) |
| 45.85 | 1.9793 | 3.6 | (3,2,3) |
| 46.95 | 1.9354 | 6.7 | (3,1,0) |
| 46.95 | 1.9354 | 3.3 | (1,0,3) |
| 47.31 | 1.9214 | 4.8 | (2,-1,-1) |
| 48.60 | 1.8733 | 3.3 | (3,3,3) |
| 49.31 | 1.8481 | 15.7 | (3,3,1) |
| 49.83 | 1.8299 | 11.3 | (3,2,0) |
| 49.83 | 1.8299 | 22.6 | (3,0,2) |
| 50.18 | 1.8181 | 23.0 | (3,0,0) |
| 50.18 | 1.8181 | 2.3 | (0,0,3) |
| 53.89 | 1.7012 | 57.4 | (4,2,2) |
| 53.89 | 1.7012 | 28.7 | (2,2,4) |
| 55.20 | 1.6640 | 78.4 | (2,0,-2) |
| 57.94 | 1.5916 | 1.0 | (2,1,-2) |
| 61.19 | 1.5148 | 4.2 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.58995
eV/atom
Energy/atom
-6.58419
eV/atom
Energy above Hull
0.2061
eV/atom
Uncorrected Energy
-6.2968
eV/atom
Volume/atom
15.40
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1785
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.436
Family
Binary Alloy
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850016
Reference Citation
The crystal structure and related material properties of Fe3S4 were obtained from the Materials Project database (MP-ID: mp-850016, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Fe3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80811694
_cell_length_b 6.80811694
_cell_length_c 6.80811619
_cell_angle_alpha 58.52617092
_cell_angle_beta 58.52617092
_cell_angle_gamma 58.52616933
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe6 S8'
_cell_volume 215.61222830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.12684500 0.12684500 0.12684500 1.0
Fe Fe5 1 0.87315500 0.87315500 0.87315500 1.0
S S6 1 0.72901300 0.25979400 0.25979400 1.0
S S7 1 0.74020600 0.74020600 0.27098700 1.0
S S8 1 0.25407700 0.25407700 0.25407700 1.0
S S9 1 0.74592300 0.74592300 0.74592300 1.0
S S10 1 0.25979400 0.72901300 0.25979400 1.0
S S11 1 0.27098700 0.74020600 0.74020600 1.0
S S12 1 0.25979400 0.25979400 0.72901300 1.0
S S13 1 0.74020600 0.27098700 0.74020600 1.0
