Fe7S8
Traditional Materials TRAMP-ID: mp-850411 · Space group: P2_1 (#4)
Basic Information
Formula
Fe7S8
MP-ID
mp-850411
Elements
2
Sites
30
Density
5.4295
g/cm³
Volume
396.02
ų
Cell a
6.2497
Å
Cell b
12.0740
Å
Cell c
5.7183
Å
α Angle
89.94
°
β Angle
89.92
°
γ Angle
113.40
°
Space Group
P2_1
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 14.29 | 6.1965 | 6.6 | (1,-1,0) |
| 16.00 | 5.5406 | 9.8 | (0,2,0) |
| 17.44 | 5.0852 | 17.4 | (0,1,1) |
| 17.46 | 5.0780 | 18.0 | (0,1,-1) |
| 20.06 | 4.4266 | 5.7 | (1,1,0) |
| 21.13 | 4.2047 | 3.5 | (1,-1,1) |
| 21.15 | 4.2000 | 3.6 | (1,-1,-1) |
| 21.93 | 4.0536 | 10.3 | (1,0,1) |
| 21.97 | 4.0457 | 9.6 | (1,0,-1) |
| 22.88 | 3.8865 | 13.6 | (1,-3,0) |
| 23.29 | 3.8193 | 7.1 | (1,-2,1) |
| 23.29 | 3.8189 | 7.2 | (1,-2,-1) |
| 28.75 | 3.1052 | 32.7 | (0,3,1) |
| 28.80 | 3.1003 | 32.1 | (0,3,-1) |
| 28.82 | 3.0983 | 7.9 | (2,-2,0) |
| 30.75 | 2.9072 | 79.8 | (1,2,1) |
| 30.82 | 2.9016 | 79.1 | (1,2,-1) |
| 31.19 | 2.8679 | 4.8 | (2,0,0) |
| 31.28 | 2.8592 | 84.8 | (0,0,2) |
| 32.32 | 2.7703 | 5.3 | (0,4,0) |
| 32.93 | 2.7203 | 29.0 | (2,-1,1) |
| 32.97 | 2.7166 | 28.6 | (2,-1,-1) |
| 33.68 | 2.6615 | 6.1 | (1,3,0) |
| 33.68 | 2.6613 | 6.2 | (1,-4,-1) |
Energy Properties
Formation Energy/atom
-0.61247
eV/atom
Energy/atom
-6.77175
eV/atom
Energy above Hull
0.1630
eV/atom
Uncorrected Energy
-6.5035
eV/atom
Volume/atom
13.20
ų
c/a Ratio
0.9150
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.6969
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.014390
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
0.448
Family
Binary Alloy
Matrix Element
S · 0.533
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850411
Reference Citation
The crystal structure and related material properties of Fe7S8 were obtained from the Materials Project database (MP-ID: mp-850411, 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_Fe7S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24971232
_cell_length_b 12.07402683
_cell_length_c 5.71834054
_cell_angle_alpha 89.93923913
_cell_angle_beta 89.92158309
_cell_angle_gamma 113.39735277
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe7S8
_chemical_formula_sum 'Fe14 S16'
_cell_volume 396.01931911
_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 0.04533500 0.01090700 0.98581300 1.0
Fe Fe1 1 0.28349100 0.14547900 0.53960800 1.0
Fe Fe2 1 0.45098700 0.98201700 0.47676600 1.0
Fe Fe3 1 0.54483000 0.26748200 0.98012200 1.0
Fe Fe4 1 0.71536200 0.10316500 0.03769900 1.0
Fe Fe5 1 0.96057600 0.24080800 0.49038100 1.0
Fe Fe6 1 0.95135500 0.47920400 0.01709600 1.0
Fe Fe7 1 0.25117200 0.37464900 0.00160300 1.0
Fe Fe8 1 0.53869600 0.50852800 0.51118700 1.0
Fe Fe9 1 0.21296100 0.60349000 0.46298200 1.0
Fe Fe10 1 0.46550200 0.74299500 0.00833700 1.0
Fe Fe11 1 0.78757800 0.64561600 0.96402700 1.0
Fe Fe12 1 0.74910000 0.87571400 0.50006100 1.0
Fe Fe13 1 0.04610200 0.76961100 0.51752500 1.0
S S14 1 0.61516800 0.19279400 0.33761000 1.0
S S15 1 0.86857800 0.06314100 0.67778100 1.0
S S16 1 0.89015200 0.29748300 0.83845700 1.0
S S17 1 0.13346800 0.18724400 0.17677600 1.0
S S18 1 0.11077200 0.42188600 0.32612500 1.0
S S19 1 0.38650800 0.32746300 0.67447800 1.0
S S20 1 0.36569600 0.56323600 0.82347600 1.0
S S21 1 0.61007900 0.45212300 0.16190500 1.0
S S22 1 0.63357000 0.68726300 0.32514100 1.0
S S23 1 0.88352600 0.55621700 0.66388300 1.0
S S24 1 0.88484300 0.82804100 0.82800800 1.0
S S25 1 0.11874100 0.69399200 0.16392300 1.0
S S26 1 0.10888700 0.95251100 0.33755600 1.0
S S27 1 0.38908900 0.79888800 0.66105200 1.0
S S28 1 0.60980300 0.92206700 0.17542400 1.0
S S29 1 0.38807400 0.05598700 0.83519900 1.0
