FeCu5S4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760980 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

FeCu5S4

MP-ID

mp-760980

Elements

Sites

Density

5.1707

g/cm³

Volume

161.16

Å³

Cell a

12.7962

Cell b

12.7962

Cell c

12.7962

α Angle

17.27

β Angle

17.27

γ Angle

17.27

Space Group

R3m

Point Group

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
7.01	12.6024	36.6	(1,1,1)
14.05	6.3012	2.4	(2,2,2)
26.89	3.3151	14.0	(1,0,0)
28.33	3.1506	17.6	(4,4,4)
28.43	3.1390	38.4	(2,1,1)
29.32	3.0459	30.9	(2,2,1)
31.58	2.8332	29.2	(3,2,2)
32.92	2.7210	63.1	(3,3,2)
35.62	2.5205	13.0	(5,5,5)
35.95	2.4980	5.7	(4,3,3)
37.62	2.3908	2.0	(4,4,3)
41.22	2.1899	29.3	(5,4,4)
43.07	2.1004	3.9	(6,6,6)
43.14	2.0970	2.4	(5,5,4)
47.17	1.9267	59.1	(6,5,5)
47.31	1.9214	100.0	(1,0,-1)
47.89	1.8994	2.3	(2,1,0)
50.71	1.8003	4.0	(7,7,7)
53.67	1.7078	4.1	(7,6,6)
55.26	1.6623	1.8	(1,1,-1)
55.94	1.6437	3.5	(7,7,6)
56.06	1.6404	12.9	(5,4,3)
56.13	1.6387	4.8	(2,2,0)
56.64	1.6251	4.4	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.33596

eV/atom

Energy/atom

-4.88752

eV/atom

Energy above Hull

0.1012

eV/atom

Uncorrected Energy

-4.6863

eV/atom

Volume/atom

16.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7841

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

0.4022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3394

smaller = more stable mixing

VEC

8.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.800

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.558

Family

Cu-based Alloy

Matrix Element

Cu · 0.500

Related Tasks

Related computation task IDs (3)

aaabzbqp aaadtxhe aaaeflmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760980

Reference Citation

The crystal structure and related material properties of FeCu5S4 were obtained from the Materials Project database (MP-ID: mp-760980, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_FeCu5S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.79616174
_cell_length_b   12.79616174
_cell_length_c   12.79616172
_cell_angle_alpha   17.27133231
_cell_angle_beta   17.27133231
_cell_angle_gamma   17.27133218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCu5S4
_chemical_formula_sum   'Fe1 Cu5 S4'
_cell_volume   161.16008251
_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  0.30530000  0.30530000  0.30530000  1.0
  Cu  Cu1  1  0.44059200  0.44059200  0.44059200  1.0
  Cu  Cu2  1  0.83125900  0.83125900  0.83125900  1.0
  Cu  Cu3  1  0.68618900  0.68618900  0.68618900  1.0
  Cu  Cu4  1  0.56584300  0.56584300  0.56584300  1.0
  Cu  Cu5  1  0.06010200  0.06010200  0.06010200  1.0
  S  S6  1  0.99328200  0.99328200  0.99328200  1.0
  S  S7  1  0.74744100  0.74744100  0.74744100  1.0
  S  S8  1  0.24689600  0.24689600  0.24689600  1.0
  S  S9  1  0.50074100  0.50074100  0.50074100  1.0

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