LiFeCuS2

High-Entropy Materials HEA

MP-ID: mp-755288 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

LiFeCuS2

MP-ID

mp-755288

Elements

Sites

Density

4.0255

g/cm³

Volume

78.57

Å³

Cell a

3.8075

Cell b

3.8075

Cell c

6.2580

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
14.15	6.2580	100.0	(0,0,0,1)
27.04	3.2974	86.7	(1,0,-1,0)
28.53	3.1290	14.9	(0,0,0,2)
30.65	2.9172	41.0	(1,0,-1,1)
39.71	2.2697	67.8	(1,0,-1,2)
39.71	2.2697	33.9	(1,-1,0,2)
43.38	2.0860	8.6	(0,0,0,3)
47.78	1.9037	76.2	(2,-1,-1,0)
50.08	1.8213	22.4	(2,-1,-1,1)
51.87	1.7629	52.5	(1,0,-1,3)
55.76	1.6487	9.9	(2,0,-2,0)
56.59	1.6264	3.5	(1,1,-2,2)
56.59	1.6264	6.9	(2,-1,-1,2)
57.84	1.5943	6.4	(2,0,-2,1)
59.04	1.5645	1.3	(0,0,0,4)
63.81	1.4586	22.4	(2,0,-2,2)
66.11	1.4135	1.7	(1,0,-1,4)
66.49	1.4062	13.1	(2,-1,-1,3)
73.17	1.2935	17.5	(2,0,-2,3)
76.04	1.2516	1.1	(0,0,0,5)
76.42	1.2463	4.9	(3,-1,-2,0)
76.42	1.2463	2.4	(3,-2,-1,0)
78.21	1.2223	1.6	(2,1,-3,1)
78.21	1.2223	3.1	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.73264

eV/atom

Energy/atom

-5.28323

eV/atom

Energy above Hull

0.1241

eV/atom

Uncorrected Energy

-5.0820

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

1.6436

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.1693

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5914

smaller = more stable mixing

VEC

6.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjtp aaadykmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755288

Reference Citation

The crystal structure and related material properties of LiFeCuS2 were obtained from the Materials Project database (MP-ID: mp-755288, 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_LiFeCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.80745993
_cell_length_b   3.80745993
_cell_length_c   6.25795800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeCuS2
_chemical_formula_sum   'Li1 Fe1 Cu1 S2'
_cell_volume   78.56587717
_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
  Li  Li0  1  0.33333300  0.66666700  0.01236300  1.0
  Fe  Fe1  1  0.66666700  0.33333300  0.62240000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.36271400  1.0
  S  S3  1  0.66666700  0.33333300  0.24716800  1.0
  S  S4  1  0.00000000  0.00000000  0.75535500  1.0

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