Fe4S5
传统材料 TRAMP-ID: mp-870701 · Space group: P4/n (#85)
Basic Information
Formula
Fe4S5
MP-ID
mp-870701
Elements
2
Sites
18
Density
1.9903
g/cm³
Volume
640.27
ų
Cell a
10.3722
Å
Cell b
7.8556
Å
Cell c
7.8581
Å
α Angle
89.94
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/n
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.52 | 10.3722 | 100.0 | (1,0,0) |
| 17.10 | 5.1861 | 9.6 | (2,0,0) |
| 26.78 | 3.3289 | 1.4 | (1,2,1) |
| 26.80 | 3.3269 | 1.4 | (1,1,-2) |
| 30.73 | 2.9096 | 2.0 | (2,2,1) |
| 30.74 | 2.9082 | 2.0 | (2,1,-2) |
| 40.23 | 2.2415 | 1.7 | (2,1,3) |
| 40.26 | 2.2399 | 1.7 | (2,3,-1) |
| 44.91 | 2.0182 | 2.8 | (3,1,3) |
| 44.94 | 2.0170 | 2.7 | (3,3,-1) |
| 50.89 | 1.7944 | 2.5 | (4,1,3) |
| 50.91 | 1.7936 | 2.5 | (4,3,-1) |
| 52.04 | 1.7574 | 1.2 | (0,4,2) |
| 52.08 | 1.7562 | 1.1 | (0,2,-4) |
| 52.84 | 1.7327 | 1.7 | (1,4,2) |
| 52.87 | 1.7316 | 1.7 | (1,2,-4) |
| 57.90 | 1.5927 | 1.4 | (5,1,3) |
| 57.92 | 1.5921 | 1.4 | (5,3,-1) |
Energy Properties
Formation Energy/atom
-0.72359
eV/atom
Energy/atom
-6.78660
eV/atom
Energy above Hull
0.0639
eV/atom
Uncorrected Energy
-6.5072
eV/atom
Volume/atom
35.57
ų
c/a Ratio
0.7576
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0711
μB
Mag. Ordering
AFM
Mag. Sites
8
Magnetization/Volume
0.000110
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.524
Family
Binary Alloy
Matrix Element
S · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-870701
Reference Citation
The crystal structure and related material properties of Fe4S5 were obtained from the Materials Project database (MP-ID: mp-870701, 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_Fe4S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37220200
_cell_length_b 7.85556400
_cell_length_c 7.85811169
_cell_angle_alpha 89.93737509
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe4S5
_chemical_formula_sum 'Fe8 S10'
_cell_volume 640.27460284
_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 0.99600800 0.09627800 0.79274400 1.0
Fe Fe1 1 0.99504300 0.20570200 0.09521900 1.0
Fe Fe2 1 0.00469200 0.29415500 0.40125800 1.0
Fe Fe3 1 0.00567400 0.40210200 0.70503700 1.0
Fe Fe4 1 0.99600800 0.90372200 0.20725600 1.0
Fe Fe5 1 0.99504300 0.79429800 0.90478100 1.0
Fe Fe6 1 0.00469200 0.70584500 0.59874200 1.0
Fe Fe7 1 0.00567400 0.59789800 0.29496300 1.0
S S8 1 0.87711500 0.11067200 0.29117700 1.0
S S9 1 0.12241400 0.20051400 0.60935700 1.0
S S10 1 0.87813400 0.29768300 0.88587300 1.0
S S11 1 0.12148200 0.39028900 0.20518200 1.0
S S12 1 0.88446900 0.50000000 0.50000000 1.0
S S13 1 0.87711500 0.88932800 0.70882300 1.0
S S14 1 0.12241400 0.79948600 0.39064300 1.0
S S15 1 0.87813400 0.70231700 0.11412700 1.0
S S16 1 0.12148200 0.60971100 0.79481800 1.0
S S17 1 0.11610600 0.00000000 0.00000000 1.0
