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Li2CuS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-884085 · Space group: P4_2/mcm (#132)

Basic Information

Formula
Li2CuS2
MP-ID
mp-884085
Elements
3
Sites
10
Density
2.5830
g/cm³
Volume
182.01
ų
Cell a
5.5991
Å
Cell b
5.5991
Å
Cell c
5.8060
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.34
°
Space Group
P4_2/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.83 5.5990 100.0 (1,0,0)
22.39 3.9710 12.7 (1,-1,0)
22.53 3.9472 12.6 (1,1,0)
27.21 3.2777 19.4 (1,-1,1)
27.32 3.2643 20.0 (1,1,1)
34.81 2.5772 16.6 (1,0,2)
35.77 2.5100 7.8 (2,-1,0)
35.95 2.4979 7.6 (2,1,0)
38.41 2.3435 5.8 (1,-1,2)
38.49 2.3386 5.8 (1,1,2)
39.26 2.2946 1.1 (2,1,1)
44.99 2.0151 42.8 (2,0,2)
45.69 1.9855 9.9 (2,-2,0)
45.99 1.9736 9.6 (2,2,0)
47.91 1.8987 10.7 (2,-1,2)
48.05 1.8935 10.7 (2,1,2)
48.80 1.8663 1.6 (3,0,0)
51.52 1.7738 2.2 (3,-1,0)
51.72 1.7674 2.1 (3,1,0)
52.61 1.7397 2.7 (1,-1,3)
52.67 1.7377 2.3 (1,1,3)
54.06 1.6964 4.1 (3,-1,1)
54.25 1.6908 3.8 (3,1,1)
58.82 1.5699 8.2 (3,0,2)
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Energy Properties

Formation Energy/atom
-0.98684
eV/atom
Energy/atom
-4.22521
eV/atom
Energy above Hull
0.0931
eV/atom
Uncorrected Energy
-4.0240
eV/atom
Volume/atom
18.20
ų
c/a Ratio
1.0370

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9363
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.010640
μB/ų

Elastic Properties

KVRH
21.596
GPa
GVRH
10.234
GPa
Young's Modulus E
26.514
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.110
Vickers Hardness Est.
0.254
GPa
Ductility
Brittle
Anisotropy
0.710
Lame λ
14.773
GPa

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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.352
Family
Li-rich Multi-Component
Matrix Element
Li · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7100
Homogeneous Poisson ν
0.2950
Debye Temperature
251.4
K
Sound Velocity
2,222.1
m/s
Homogeneity
0.2950

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-884085
Reference Citation

The crystal structure and related material properties of Li2CuS2 were obtained from the Materials Project database (MP-ID: mp-884085, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59905942
_cell_length_b   5.59905942
_cell_length_c   5.80595800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.34440042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CuS2
_chemical_formula_sum   'Li4 Cu2 S4'
_cell_volume   182.01039671
_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  0.50327800  0.00319200  0.75168600  1.0
  Li  Li1  1  0.00319200  0.50327800  0.75168600  1.0
  Li  Li2  1  0.50327800  0.00319200  0.24831400  1.0
  Li  Li3  1  0.00319200  0.50327800  0.24831400  1.0
  Cu  Cu4  1  0.99919700  0.99919700  0.25142100  1.0
  Cu  Cu5  1  0.99919700  0.99919700  0.74857900  1.0
  S  S6  1  0.77259700  0.77259700  0.00000000  1.0
  S  S7  1  0.23262800  0.77596400  0.50000000  1.0
  S  S8  1  0.77596400  0.23262800  0.50000000  1.0
  S  S9  1  0.22814400  0.22814400  0.00000000  1.0
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