Navigation

HEAS Data Platform · Materials Science Database

Fe3S4

Traditional Materials TRA

MP-ID: mp-7096 · Space group: R-3m (#166)

Basic Information

Formula
Fe3S4
MP-ID
mp-7096
Elements
2
Sites
7
Density
4.5653
g/cm³
Volume
107.59
ų
Cell a
11.4032
Å
Cell b
11.4032
Å
Cell c
11.4032
Å
α Angle
16.76
°
β Angle
16.76
°
γ Angle
16.76
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
7.87 11.2405 100.0 (1,1,1)
15.77 5.6203 14.2 (2,2,2)
23.75 3.7468 3.3 (3,3,3)
31.18 2.8687 24.0 (1,0,0)
31.52 2.8380 4.7 (1,1,0)
31.84 2.8101 2.1 (4,4,4)
33.85 2.6479 3.9 (2,2,1)
36.35 2.4714 27.9 (3,2,2)
37.84 2.3775 1.5 (3,3,2)
41.23 2.1896 2.8 (4,3,3)
43.10 2.0987 9.3 (4,4,3)
47.16 1.9272 24.6 (5,4,4)
49.33 1.8474 21.8 (5,5,4)
55.26 1.6623 23.3 (1,0,-1)
55.92 1.6444 3.9 (2,1,0)
57.85 1.5940 2.2 (3,2,1)
63.99 1.4549 1.3 (7,7,6)
63.99 1.4549 2.6 (7,6,7)
64.83 1.4382 2.5 (1,1,-1)
65.21 1.4307 1.5 (5,4,3)
67.96 1.3793 3.8 (3,3,1)
69.47 1.3530 1.6 (8,7,7)
72.55 1.3030 1.7 (5,3,3)
75.54 1.2587 5.4 (5,5,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.58187
eV/atom
Energy/atom
-6.57611
eV/atom
Energy above Hull
0.2142
eV/atom
Uncorrected Energy
-6.2887
eV/atom
Volume/atom
15.37
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
1.4482
μB
Mag. Ordering
FiM
Mag. Sites
3
Magnetization/Volume
0.013460
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
0.430
Family
Binary Alloy
Matrix Element
S · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7096
Reference Citation

The crystal structure and related material properties of Fe3S4 were obtained from the Materials Project database (MP-ID: mp-7096, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.40320838
_cell_length_b   11.40320838
_cell_length_c   11.40320825
_cell_angle_alpha   16.76381601
_cell_angle_beta   16.76381601
_cell_angle_gamma   16.76381574
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S4
_chemical_formula_sum   'Fe3 S4'
_cell_volume   107.58974170
_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  0.57728300  0.57728300  0.57728300  1.0
  Fe  Fe1  1  0.42271700  0.42271700  0.42271700  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  S  S3  1  0.86904800  0.86904800  0.86904800  1.0
  S  S4  1  0.13095200  0.13095200  0.13095200  1.0
  S  S5  1  0.72150500  0.72150500  0.72150500  1.0
  S  S6  1  0.27849500  0.27849500  0.27849500  1.0
Get direct link