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Fe2CuS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-605485 · Space group: Pnma (#62)

Basic Information

Formula
Fe2CuS3
MP-ID
mp-605485
Elements
3
Sites
24
Density
4.1418
g/cm³
Volume
435.29
ų
Cell a
6.2073
Å
Cell b
6.3778
Å
Cell c
10.9953
Å
α Angle
90.01
°
β Angle
90.03
°
γ Angle
90.08
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
16.12 5.4977 1.9 (0,0,2)
19.95 4.4514 11.3 (1,-1,0)
19.97 4.4452 12.7 (1,1,0)
25.75 3.4600 40.8 (1,-1,-2)
25.76 3.4591 40.8 (1,-1,2)
25.77 3.4575 40.5 (1,1,-2)
25.78 3.4557 40.5 (1,1,2)
27.98 3.1889 98.9 (0,2,0)
28.08 3.1780 100.0 (0,1,-3)
28.08 3.1775 99.7 (0,1,3)
28.76 3.1037 41.4 (2,0,0)
29.91 2.9874 59.7 (2,0,-1)
29.92 2.9865 59.6 (2,0,1)
31.52 2.8381 2.4 (1,-2,0)
31.56 2.8349 2.4 (1,2,0)
31.62 2.8298 2.9 (1,-1,-3)
31.63 2.8291 2.8 (1,-1,3)
31.63 2.8286 2.7 (1,1,-3)
31.65 2.8271 2.6 (1,1,3)
32.58 2.7481 21.7 (1,-2,-1)
32.59 2.7480 21.7 (1,-2,1)
32.62 2.7454 22.1 (1,2,-1)
32.62 2.7448 22.1 (1,2,1)
36.07 2.4900 9.1 (2,-1,-2)
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Energy Properties

Formation Energy/atom
-0.49372
eV/atom
Energy/atom
-6.06896
eV/atom
Energy above Hull
0.1825
eV/atom
Uncorrected Energy
-5.8175
eV/atom
Volume/atom
18.14
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
20.9131
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.048040
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.3523
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.321%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3641
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.343
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-605485
Reference Citation

The crystal structure and related material properties of Fe2CuS3 were obtained from the Materials Project database (MP-ID: mp-605485, 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_Fe2CuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20731889
_cell_length_b   6.37779644
_cell_length_c   10.99529246
_cell_angle_alpha   90.01164070
_cell_angle_beta   90.03185733
_cell_angle_gamma   90.07966272
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2CuS3
_chemical_formula_sum   'Fe8 Cu4 S12'
_cell_volume   435.29231548
_cell_formula_units_Z   4
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  0.87171700  0.91960600  0.91613100  1.0
  Fe  Fe1  1  0.37146800  0.58339000  0.58245500  1.0
  Fe  Fe2  1  0.63122000  0.41812500  0.41658700  1.0
  Fe  Fe3  1  0.13484700  0.08321900  0.08216000  1.0
  Fe  Fe4  1  0.37147100  0.58349000  0.91752800  1.0
  Fe  Fe5  1  0.87169500  0.91967600  0.58396300  1.0
  Fe  Fe6  1  0.63123300  0.41812000  0.08343400  1.0
  Fe  Fe7  1  0.13474900  0.08319900  0.41775000  1.0
  Cu  Cu8  1  0.60939300  0.91523000  0.24979100  1.0
  Cu  Cu9  1  0.38678600  0.08400400  0.75013000  1.0
  Cu  Cu10  1  0.10886100  0.58386700  0.24995000  1.0
  Cu  Cu11  1  0.88672800  0.41573200  0.75010400  1.0
  S  S12  1  0.76709800  0.08435300  0.41186900  1.0
  S  S13  1  0.23527000  0.90576700  0.91467200  1.0
  S  S14  1  0.25277200  0.42110000  0.75012300  1.0
  S  S15  1  0.73003100  0.58873100  0.58699400  1.0
  S  S16  1  0.76722500  0.08453700  0.08794400  1.0
  S  S17  1  0.24269100  0.91798200  0.25004900  1.0
  S  S18  1  0.26609200  0.41822000  0.41624200  1.0
  S  S19  1  0.75443600  0.08082700  0.75003600  1.0
  S  S20  1  0.73001800  0.58893300  0.91303300  1.0
  S  S21  1  0.26603000  0.41811400  0.08379400  1.0
  S  S22  1  0.74262100  0.57792800  0.24986100  1.0
  S  S23  1  0.23554600  0.90584800  0.58539900  1.0
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