Fe(CuS)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672709 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Fe(CuS)2

MP-ID

mp-672709

Elements

Sites

Density

5.2059

g/cm³

Volume

315.23

Å³

Cell a

7.6392

Cell b

7.6392

Cell c

7.6392

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
14.20	6.2374	19.8	(1,1,1)
27.38	3.2574	17.8	(2,2,1)
28.62	3.1187	34.6	(2,2,2)
33.17	2.7009	36.9	(2,2,0)
36.24	2.4785	12.7	(3,2,2)
40.92	2.2053	1.2	(3,3,2)
43.53	2.0791	6.7	(3,3,3)
47.62	1.9098	100.0	(4,2,2)
49.94	1.8261	4.4	(4,3,2)
55.80	1.6475	2.1	(4,4,3)
56.50	1.6287	12.6	(4,4,2)
59.26	1.5593	8.5	(4,4,4)
61.27	1.5128	2.9	(5,3,3)
66.48	1.4065	4.6	(5,3,1)
69.62	1.3504	14.3	(4,4,0)
71.48	1.3199	2.7	(5,5,3)
76.34	1.2475	1.8	(6,4,3)
76.94	1.2392	4.8	(6,4,4)
79.32	1.2079	9.4	(6,4,2)
81.10	1.1858	2.0	(6,5,4)
88.72	1.1026	29.2	(6,6,4)

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Energy Properties

Formation Energy/atom

-0.29351

eV/atom

Energy/atom

-5.28216

eV/atom

Energy above Hull

0.2150

eV/atom

Uncorrected Energy

-5.0810

eV/atom

Volume/atom

15.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.8036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.4766

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.156%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3455

smaller = more stable mixing

VEC

8.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.410

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.400

Related Tasks

Related computation task IDs (2)

aaadrvjr aaadyukd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672709

Reference Citation

The crystal structure and related material properties of Fe(CuS)2 were obtained from the Materials Project database (MP-ID: mp-672709, 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_Fe(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63919700
_cell_length_b   7.63919700
_cell_length_c   7.63919700
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(CuS)2
_chemical_formula_sum   'Fe4 Cu8 S8'
_cell_volume   315.23042764
_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  0.62417700  0.62417700  0.12746800  1.0
  Fe  Fe1  1  0.12746800  0.62417700  0.62417700  1.0
  Fe  Fe2  1  0.62417700  0.62417700  0.62417700  1.0
  Fe  Fe3  1  0.62417700  0.12746800  0.62417700  1.0
  Cu  Cu4  1  0.36109200  0.87963600  0.87963600  1.0
  Cu  Cu5  1  0.13023500  0.13023500  0.60929500  1.0
  Cu  Cu6  1  0.87963600  0.87963600  0.87963600  1.0
  Cu  Cu7  1  0.87963600  0.87963600  0.36109200  1.0
  Cu  Cu8  1  0.87963600  0.36109200  0.87963600  1.0
  Cu  Cu9  1  0.60929500  0.13023500  0.13023500  1.0
  Cu  Cu10  1  0.13023500  0.13023500  0.13023500  1.0
  Cu  Cu11  1  0.13023500  0.60929500  0.13023500  1.0
  S  S12  1  0.74358800  0.25641200  0.25641200  1.0
  S  S13  1  0.25641200  0.25641200  0.74358800  1.0
  S  S14  1  0.25641200  0.74358800  0.74358800  1.0
  S  S15  1  0.74358800  0.74358800  0.25641200  1.0
  S  S16  1  0.75000000  0.75000000  0.75000000  1.0
  S  S17  1  0.25641200  0.74358800  0.25641200  1.0
  S  S18  1  0.25000000  0.25000000  0.25000000  1.0
  S  S19  1  0.74358800  0.25641200  0.74358800  1.0

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