FeCuS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-640073 · Space group: P-4m2 (#115)

Materials Project API

Basic Information

Formula

FeCuS2

MP-ID

mp-640073

Elements

Sites

Density

4.2574

g/cm³

Volume

71.58

Å³

Cell a

3.7054

Cell b

3.7054

Cell c

5.2134

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4m2

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
29.58	3.0203	100.0	(1,0,1)
34.22	2.6201	6.3	(1,1,0)
34.40	2.6067	3.1	(0,0,2)
49.18	1.8527	20.0	(2,0,0)
49.31	1.8479	39.5	(1,1,2)
58.44	1.5792	25.4	(2,1,1)
58.68	1.5734	12.5	(1,0,3)
61.39	1.5101	2.2	(2,0,2)
72.10	1.3101	5.8	(2,2,0)
72.53	1.3034	2.9	(0,0,4)
79.80	1.2019	4.8	(3,0,1)
80.01	1.1993	9.5	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.51204

eV/atom

Energy/atom

-5.72305

eV/atom

Energy above Hull

0.1236

eV/atom

Uncorrected Energy

-5.4716

eV/atom

Volume/atom

17.89

Å³

c/a Ratio

1.4070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4508

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048210

μB/Å³

Elastic Properties

K_VRH

43.783

GPa

G_VRH

19.144

GPa

Young's Modulus E

50.126

GPa

Poisson Ratio ν

0.309

Pugh Ratio K/G

2.287

Vickers Hardness Est.

1.272

GPa

Ductility

Brittle

Anisotropy

1.035

Lame λ

31.020

GPa

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3748

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3584

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.386

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0350

Homogeneous Poisson ν

0.3090

Debye Temperature

269.8

Sound Velocity

2,371.4

m/s

Homogeneity

0.3090

Related Tasks

Related computation task IDs (5)

aaadmlls aaadszqg aaadymkq aaaeulnc aaafsbng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-640073

Reference Citation

The crystal structure and related material properties of FeCuS2 were obtained from the Materials Project database (MP-ID: mp-640073, 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_FeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70538100
_cell_length_b   3.70538100
_cell_length_c   5.21341300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCuS2
_chemical_formula_sum   'Fe1 Cu1 S2'
_cell_volume   71.57936990
_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
  Fe  Fe0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.50000000  0.00000000  0.25457600  1.0
  S  S3  1  0.00000000  0.50000000  0.74542400  1.0

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