Basic Information
Formula
Al2FeS4
MP-ID
mp-1025204
Elements
3
Sites
7
Density
2.8620
g/cm³
Volume
138.13
ų
Cell a
12.5072
Å
Cell b
12.5072
Å
Cell c
12.5072
Å
α Angle
16.53
°
β Angle
16.53
°
γ Angle
16.53
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 7.17 | 12.3337 | 85.0 | (1,1,1) |
| 14.36 | 6.1668 | 29.4 | (2,2,2) |
| 21.62 | 4.1112 | 100.0 | (3,3,3) |
| 28.77 | 3.1033 | 32.9 | (1,0,0) |
| 28.77 | 3.1033 | 16.5 | (0,0,1) |
| 28.96 | 3.0834 | 16.7 | (4,4,4) |
| 29.08 | 3.0711 | 77.9 | (1,0,1) |
| 29.08 | 3.0711 | 39.0 | (1,1,0) |
| 30.28 | 2.9515 | 24.8 | (2,1,1) |
| 30.28 | 2.9515 | 12.4 | (1,1,2) |
| 31.16 | 2.8705 | 26.9 | (2,2,1) |
| 33.39 | 2.6832 | 24.9 | (3,2,2) |
| 33.39 | 2.6832 | 12.5 | (2,2,3) |
| 34.73 | 2.5833 | 70.9 | (3,3,2) |
| 36.42 | 2.4667 | 14.3 | (5,5,5) |
| 37.76 | 2.3827 | 15.9 | (4,3,3) |
| 39.43 | 2.2852 | 24.7 | (4,3,4) |
| 39.43 | 2.2852 | 12.3 | (4,4,3) |
| 43.05 | 2.1010 | 29.4 | (5,4,4) |
| 44.99 | 2.0151 | 2.7 | (5,5,4) |
| 49.07 | 1.8567 | 26.0 | (6,5,5) |
| 50.78 | 1.7981 | 36.0 | (1,-1,0) |
| 50.78 | 1.7981 | 72.0 | (1,0,-1) |
| 51.21 | 1.7840 | 62.0 | (6,5,6) |
Energy Properties
Formation Energy/atom
-1.02854
eV/atom
Energy/atom
-5.67293
eV/atom
Energy above Hull
0.1583
eV/atom
Uncorrected Energy
-5.3855
eV/atom
Volume/atom
19.73
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
3.2903
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.023820
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.1498
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.106%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4489
smaller = more stable mixing
VEC
5.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.639
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025204
Reference Citation
The crystal structure and related material properties of Al2FeS4 were obtained from the Materials Project database (MP-ID: mp-1025204, 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_Al2FeS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50717820
_cell_length_b 12.50717820
_cell_length_c 12.50717828
_cell_angle_alpha 16.53114500
_cell_angle_beta 16.53114500
_cell_angle_gamma 16.53114599
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2FeS4
_chemical_formula_sum 'Al2 Fe1 S4'
_cell_volume 138.12955284
_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
Al Al0 1 0.29817900 0.29817900 0.29817900 1.0
Al Al1 1 0.53286600 0.53286600 0.53286600 1.0
Fe Fe2 1 0.06103200 0.06103200 0.06103200 1.0
S S3 1 0.99664900 0.99664900 0.99664900 1.0
S S4 1 0.17347500 0.17347500 0.17347500 1.0
S S5 1 0.41725500 0.41725500 0.41725500 1.0
S S6 1 0.59334400 0.59334400 0.59334400 1.0
