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Fe7S8

Traditional Materials TRA

MP-ID: mp-685128 · Space group: P2_1/c (#14)

Basic Information

Formula
Fe7S8
MP-ID
mp-685128
Elements
2
Sites
30
Density
5.4887
g/cm³
Volume
391.75
ų
Cell a
5.7398
Å
Cell b
6.1505
Å
Cell c
11.1720
Å
α Angle
83.35
°
β Angle
89.97
°
γ Angle
90.01
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.50 6.1092 11.3 (0,1,0)
15.97 5.5485 7.7 (0,0,2)
17.39 5.0994 16.5 (1,0,1)
17.40 5.0970 15.8 (1,0,-1)
20.34 4.3665 6.6 (0,1,2)
21.24 4.1838 1.3 (1,-1,0)
21.24 4.1825 1.5 (1,1,0)
22.11 4.0209 12.5 (1,1,1)
22.11 4.0208 12.2 (1,-1,-1)
22.86 3.8894 13.9 (0,1,-2)
23.31 3.8167 7.7 (1,-1,1)
23.32 3.8147 7.8 (1,1,-1)
28.70 3.1101 23.6 (1,0,3)
28.72 3.1084 23.9 (1,0,-3)
29.24 3.0546 7.3 (0,2,0)
30.97 2.8873 84.7 (1,1,3)
30.98 2.8864 84.3 (1,-1,-3)
31.16 2.8699 91.5 (2,0,0)
31.76 2.8172 4.0 (0,2,2)
32.27 2.7742 4.6 (0,0,4)
33.38 2.6841 20.2 (1,-2,-1)
33.39 2.6838 20.2 (1,2,1)
33.58 2.6688 8.1 (1,-1,3)
33.60 2.6674 8.0 (1,1,-3)
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Energy Properties

Formation Energy/atom
-0.60878
eV/atom
Energy/atom
-6.76807
eV/atom
Energy above Hull
0.1667
eV/atom
Uncorrected Energy
-6.4998
eV/atom
Volume/atom
13.06
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.3519
μB
Mag. Ordering
FiM
Mag. Sites
11
Magnetization/Volume
0.016210
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.533
Element Family
N/A
Solute Fraction
0.467
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.446
Family
Binary Alloy
Matrix Element
S · 0.533

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-685128
Reference Citation

The crystal structure and related material properties of Fe7S8 were obtained from the Materials Project database (MP-ID: mp-685128, 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_Fe7S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73976428
_cell_length_b   6.15051429
_cell_length_c   11.17199607
_cell_angle_alpha   83.35401582
_cell_angle_beta   89.96853358
_cell_angle_gamma   90.01344422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe7S8
_chemical_formula_sum   'Fe14 S16'
_cell_volume   391.74905430
_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  0.99740400  0.02651600  0.00213700  1.0
  Fe  Fe1  1  0.52458200  0.13428500  0.14236000  1.0
  Fe  Fe2  1  0.48289400  0.47699500  0.98299100  1.0
  Fe  Fe3  1  0.98356500  0.27202300  0.26805600  1.0
  Fe  Fe4  1  0.02567700  0.61657900  0.10737600  1.0
  Fe  Fe5  1  0.49768500  0.72373200  0.24783400  1.0
  Fe  Fe6  1  0.01676300  0.47766800  0.48263000  1.0
  Fe  Fe7  1  0.99971000  0.87452900  0.37483700  1.0
  Fe  Fe8  1  0.50328300  0.02579100  0.50267900  1.0
  Fe  Fe9  1  0.47382500  0.61545600  0.60712700  1.0
  Fe  Fe10  1  0.00214400  0.72400200  0.74810700  1.0
  Fe  Fe11  1  0.97325500  0.13463100  0.64247400  1.0
  Fe  Fe12  1  0.50024900  0.87495600  0.87511600  1.0
  Fe  Fe13  1  0.51761300  0.27280700  0.76674000  1.0
  S  S14  1  0.83254100  0.32070600  0.05923400  1.0
  S  S15  1  0.33527600  0.42945100  0.18963300  1.0
  S  S16  1  0.67188400  0.80637700  0.06345400  1.0
  S  S17  1  0.83690900  0.58582400  0.30068700  1.0
  S  S18  1  0.17286900  0.94325400  0.18651000  1.0
  S  S19  1  0.33072300  0.69487200  0.42605300  1.0
  S  S20  1  0.66965500  0.05664000  0.32362000  1.0
  S  S21  1  0.82751000  0.80672900  0.56352600  1.0
  S  S22  1  0.16341800  0.16370000  0.44899500  1.0
  S  S23  1  0.32778300  0.94218800  0.68649900  1.0
  S  S24  1  0.66545300  0.32111000  0.55902000  1.0
  S  S25  1  0.83102500  0.05521300  0.82398900  1.0
  S  S26  1  0.16637900  0.42945100  0.69118000  1.0
  S  S27  1  0.33781500  0.16528400  0.94957400  1.0
  S  S28  1  0.66199500  0.58572900  0.80114200  1.0
  S  S29  1  0.17011700  0.69350400  0.92642200  1.0
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