Li2CuS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-754086 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Li2CuS2

MP-ID

mp-754086

Elements

Sites

Density

2.5830

g/cm³

Volume

182.01

Å³

Cell a

5.5967

Cell b

7.9420

Cell c

5.8060

α Angle

90.01

β Angle

90.16

γ Angle

44.85

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.82	5.6013	100.0	(0,1,0)
15.84	5.5965	99.9	(1,1,0)
22.39	3.9710	25.4	(1,2,0)
22.53	3.9472	25.1	(1,0,0)
27.21	3.2779	19.4	(1,2,-1)
27.21	3.2775	19.5	(1,2,1)
27.27	3.2702	19.7	(1,0,-1)
27.37	3.2584	20.0	(1,0,1)
34.77	2.5802	8.1	(0,1,2)
34.77	2.5799	8.1	(1,1,-2)
34.85	2.5746	8.4	(0,1,-2)
34.86	2.5739	8.4	(1,1,2)
35.76	2.5106	7.8	(1,3,0)
35.78	2.5093	7.8	(2,3,0)
35.94	2.4986	7.6	(1,-1,0)
35.96	2.4973	7.6	(2,1,0)
38.41	2.3437	5.8	(1,2,-2)
38.41	2.3434	5.8	(1,2,2)
38.42	2.3430	5.8	(1,0,-2)
38.57	2.3343	5.7	(1,0,2)
44.91	2.0183	21.4	(0,2,2)
44.93	2.0176	21.4	(2,2,-2)
45.04	2.0129	21.3	(0,2,-2)
45.06	2.0118	21.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.98660

eV/atom

Energy/atom

-4.22497

eV/atom

Energy above Hull

0.0934

eV/atom

Uncorrected Energy

-4.0238

eV/atom

Volume/atom

18.20

Å³

c/a Ratio

1.0374

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9305

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

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

0.0555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.174%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7172

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.214

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.352

Family

Li-rich Multi-Component

Matrix Element

Li · 0.400

Related Tasks

Related computation task IDs (1)

aaaeaciu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754086

Reference Citation

The crystal structure and related material properties of Li2CuS2 were obtained from the Materials Project database (MP-ID: mp-754086, 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_Li2CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59665685
_cell_length_b   7.94202814
_cell_length_c   5.80595840
_cell_angle_alpha   90.00807734
_cell_angle_beta   90.16324441
_cell_angle_gamma   44.85223235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuS2
_chemical_formula_sum   'Li4 Cu2 S4'
_cell_volume   182.00895935
_cell_formula_units_Z   2
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  0.00688700  0.49672200  0.76238100  1.0
  Li  Li1  1  0.00677500  0.99644300  0.76237900  1.0
  Li  Li2  1  0.01071800  0.49868800  0.26165100  1.0
  Li  Li3  1  0.01075500  0.99042100  0.26160500  1.0
  Cu  Cu4  1  0.49881000  0.00057400  0.26264500  1.0
  Cu  Cu5  1  0.49977100  0.00007200  0.76548800  1.0
  S  S6  1  0.04561100  0.22719000  0.51086800  1.0
  S  S7  1  0.50900900  0.76737200  0.01251800  1.0
  S  S8  1  0.50877100  0.22368800  0.01261600  1.0
  S  S9  1  0.95670500  0.77162900  0.51380100  1.0

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