Fe2S
MP-ID: mp-851357 · Space group: Cm (#8)
Basic Information
Formula
Fe2S
MP-ID
mp-851357
Elements
2
Sites
21
Density
6.4243
g/cm³
Volume
260.10
ų
Cell a
5.1139
Å
Cell b
5.1139
Å
Cell c
17.8448
Å
α Angle
83.42
°
β Angle
83.42
°
γ Angle
34.15
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 4.99 | 17.7162 | 2.2 | (0,0,1) |
| 9.99 | 8.8581 | 1.8 | (0,0,2) |
| 15.00 | 5.9054 | 1.1 | (0,0,3) |
| 19.54 | 4.5441 | 2.0 | (1,1,-1) |
| 20.05 | 4.4290 | 2.3 | (0,0,4) |
| 21.91 | 4.0564 | 1.0 | (1,1,-2) |
| 25.11 | 3.5468 | 1.1 | (1,1,-3) |
| 25.13 | 3.5432 | 2.6 | (0,0,5) |
| 28.87 | 3.0922 | 1.9 | (1,1,-4) |
| 30.27 | 2.9527 | 4.4 | (0,0,6) |
| 31.17 | 2.8692 | 3.0 | (1,0,0) |
| 31.41 | 2.8482 | 1.3 | (1,0,1) |
| 31.77 | 2.8165 | 2.4 | (1,0,-1) |
| 32.46 | 2.7583 | 1.2 | (1,0,2) |
| 33.16 | 2.7016 | 3.7 | (1,0,-2) |
| 35.26 | 2.5455 | 100.0 | (1,0,-3) |
| 35.47 | 2.5309 | 27.0 | (0,0,7) |
| 36.71 | 2.4479 | 17.9 | (1,0,4) |
| 37.05 | 2.4266 | 1.2 | (2,2,0) |
| 37.23 | 2.4153 | 22.8 | (2,2,2) |
| 37.50 | 2.3981 | 12.0 | (1,1,-6) |
| 37.96 | 2.3700 | 1.9 | (1,0,-4) |
| 38.38 | 2.3455 | 5.6 | (2,2,3) |
| 40.18 | 2.2445 | 4.1 | (2,2,4) |
Energy Properties
Formation Energy/atom
-0.17732
eV/atom
Energy/atom
-7.20313
eV/atom
Energy above Hull
0.3276
eV/atom
Uncorrected Energy
-7.0355
eV/atom
Volume/atom
12.39
ų
c/a Ratio
3.4895
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-851357
Reference Citation
The crystal structure and related material properties of Fe2S were obtained from the Materials Project database (MP-ID: mp-851357, 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_Fe2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11390201
_cell_length_b 5.11390201
_cell_length_c 17.84476600
_cell_angle_alpha 83.42212692
_cell_angle_beta 83.42212692
_cell_angle_gamma 34.15270633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2S
_chemical_formula_sum 'Fe14 S7'
_cell_volume 260.10423878
_cell_formula_units_Z 7
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 0.46489000 0.46489000 0.14853700 1.0
Fe Fe1 1 0.29315700 0.29315700 0.05491900 1.0
Fe Fe2 1 0.04207100 0.04207100 0.38110200 1.0
Fe Fe3 1 0.89480100 0.89480100 0.25680900 1.0
Fe Fe4 1 0.32073300 0.32073300 0.41178100 1.0
Fe Fe5 1 0.60908000 0.60908000 0.24934500 1.0
Fe Fe6 1 0.73519800 0.73519800 0.55332200 1.0
Fe Fe7 1 0.46961700 0.46961700 0.52194600 1.0
Fe Fe8 1 0.16856000 0.16856000 0.69458000 1.0
Fe Fe9 1 0.88013000 0.88013000 0.67079500 1.0
Fe Fe10 1 0.58780300 0.58780300 0.83890000 1.0
Fe Fe11 1 0.30458000 0.30458000 0.81198400 1.0
Fe Fe12 1 0.00476900 0.00476900 0.98747700 1.0
Fe Fe13 1 0.73549400 0.73549400 0.94096300 1.0
S S14 1 0.62676900 0.62676900 0.05635300 1.0
S S15 1 0.24402100 0.24402100 0.18487400 1.0
S S16 1 0.71999000 0.71999000 0.34825300 1.0
S S17 1 0.13255200 0.13255200 0.49074900 1.0
S S18 1 0.54592000 0.54592000 0.63401100 1.0
S S19 1 0.97663600 0.97663600 0.77884300 1.0
S S20 1 0.39799100 0.39799100 0.92493300 1.0
