Fe3S4
传统材料 TRAMP-ID: mp-10188 · Space group: R3m (#160)
Basic Information
Formula
Fe3S4
MP-ID
mp-10188
Elements
2
Sites
7
Density
4.7440
g/cm³
Volume
103.54
ų
Cell a
12.7196
Å
Cell b
12.7196
Å
Cell c
12.7196
Å
α Angle
13.91
°
β Angle
13.91
°
γ Angle
13.91
°
Space Group
R3m
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 |
|---|---|---|---|
| 7.02 | 12.5946 | 100.0 | (1,1,1) |
| 14.06 | 6.2973 | 37.6 | (2,2,2) |
| 21.16 | 4.1982 | 54.4 | (3,3,3) |
| 28.35 | 3.1486 | 1.3 | (4,4,4) |
| 33.67 | 2.6616 | 8.8 | (1,0,0) |
| 34.94 | 2.5677 | 51.6 | (2,1,1) |
| 35.69 | 2.5160 | 73.3 | (2,2,1) |
| 37.60 | 2.3919 | 43.9 | (3,2,2) |
| 38.76 | 2.3231 | 12.4 | (3,3,2) |
| 41.43 | 2.1795 | 37.7 | (4,3,3) |
| 42.92 | 2.1072 | 76.6 | (4,4,3) |
| 46.19 | 1.9656 | 42.4 | (5,4,4) |
| 47.94 | 1.8975 | 15.4 | (5,5,4) |
| 50.74 | 1.7992 | 8.3 | (7,7,7) |
| 51.69 | 1.7684 | 26.5 | (6,5,5) |
| 53.67 | 1.7077 | 24.9 | (6,6,5) |
| 57.83 | 1.5945 | 5.0 | (7,6,6) |
| 58.64 | 1.5743 | 13.3 | (8,8,8) |
| 60.00 | 1.5418 | 5.0 | (7,7,6) |
| 60.06 | 1.5405 | 20.2 | (1,-1,0) |
| 60.06 | 1.5405 | 40.5 | (1,0,-1) |
| 60.55 | 1.5291 | 1.6 | (2,1,0) |
| 62.02 | 1.4964 | 2.5 | (3,1,2) |
| 62.02 | 1.4964 | 1.3 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.42449
eV/atom
Energy/atom
-6.41872
eV/atom
Energy above Hull
0.3715
eV/atom
Uncorrected Energy
-6.1313
eV/atom
Volume/atom
14.79
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
3.8132
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.036830
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Binary Alloy
Matrix Element
S · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10188
Reference Citation
The crystal structure and related material properties of Fe3S4 were obtained from the Materials Project database (MP-ID: mp-10188, 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 12.71955248
_cell_length_b 12.71955248
_cell_length_c 12.71955268
_cell_angle_alpha 13.91263388
_cell_angle_beta 13.91263388
_cell_angle_gamma 13.91263580
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe3 S4'
_cell_volume 103.53702563
_cell_formula_units_Z 1
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 0.54042900 0.54042900 0.54042900 1.0
Fe Fe1 1 0.29765000 0.29765000 0.29765000 1.0
Fe Fe2 1 0.11620300 0.11620300 0.11620300 1.0
S S3 1 0.99779000 0.99779000 0.99779000 1.0
S S4 1 0.91516300 0.91516300 0.91516300 1.0
S S5 1 0.83240900 0.83240900 0.83240900 1.0
S S6 1 0.75035700 0.75035700 0.75035700 1.0
