FeCu3S4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078387 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

FeCu3S4

MP-ID

mp-1078387

Elements

Sites

Density

4.4143

g/cm³

Volume

140.97

Å³

Cell a

6.3518

Cell b

6.3518

Cell c

6.3518

α Angle

131.45

β Angle

131.45

γ Angle

71.10

Space Group

I-42m

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
29.73	3.0047	100.0	(2,0,-1)
34.34	2.6114	7.0	(1,-1,1)
34.72	2.5839	3.4	(2,2,-2)
49.35	1.8466	19.9	(2,-2,0)
49.63	1.8367	39.1	(3,1,-3)
58.68	1.5732	25.5	(3,-1,-2)
59.18	1.5611	12.4	(3,3,-4)
61.75	1.5024	2.4	(4,0,-2)
72.37	1.3057	5.8	(2,-2,2)
73.27	1.2919	2.8	(4,4,-4)
80.15	1.1975	4.8	(4,-2,-1)
80.58	1.1922	9.5	(5,1,-4)

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Energy Properties

Formation Energy/atom

-0.53377

eV/atom

Energy/atom

-5.19843

eV/atom

Energy above Hull

0.0106

eV/atom

Uncorrected Energy

-4.9469

eV/atom

Volume/atom

17.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9701

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021070

μB/Å³

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.3493

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3494

smaller = more stable mixing

VEC

8.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.563

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (5)

aaadmpii aaaegdip aaaeuiri aaafactm aaafwwvk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078387

Reference Citation

The crystal structure and related material properties of FeCu3S4 were obtained from the Materials Project database (MP-ID: mp-1078387, 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_FeCu3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35175115
_cell_length_b   6.35175115
_cell_length_c   6.35175115
_cell_angle_alpha   131.44757802
_cell_angle_beta   131.44757802
_cell_angle_gamma   71.10292929
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu3S4
_chemical_formula_sum   'Fe1 Cu3 S4'
_cell_volume   140.96742233
_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  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu3  1  0.25000000  0.75000000  0.50000000  1.0
  S  S4  1  0.12108900  0.63384800  0.00000000  1.0
  S  S5  1  0.63384800  0.12108900  0.00000000  1.0
  S  S6  1  0.87891100  0.87891100  0.51276000  1.0
  S  S7  1  0.36615200  0.36615200  0.48724000  1.0

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