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LiCuS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-753722 · Space group: C2/m (#12)

Basic Information

Formula
LiCuS2
MP-ID
mp-753722
Elements
3
Sites
4
Density
3.1457
g/cm³
Volume
71.06
ų
Cell a
4.2276
Å
Cell b
4.2276
Å
Cell c
6.0590
Å
α Angle
64.99
°
β Angle
64.99
°
γ Angle
47.73
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.50 5.3727 40.4 (0,0,1)
23.46 3.7923 100.0 (1,1,1)
25.99 3.4281 23.0 (1,1,0)
29.17 3.0612 4.7 (1,0,0)
30.48 2.9329 2.5 (1,0,1)
31.41 2.8483 10.5 (1,1,2)
36.66 2.4510 46.0 (1,0,-1)
39.82 2.2640 44.6 (1,0,2)
46.75 1.9431 2.4 (2,1,2)
47.66 1.9083 3.6 (2,2,1)
47.87 1.9004 22.9 (2,1,0)
47.98 1.8961 14.6 (2,2,2)
49.55 1.8396 16.7 (1,0,-2)
50.99 1.7909 4.3 (0,0,3)
52.06 1.7566 4.7 (1,1,-2)
53.58 1.7106 10.4 (1,-1,0)
53.70 1.7070 9.6 (1,0,3)
54.35 1.6880 1.2 (2,2,3)
55.33 1.6603 13.8 (2,1,3)
56.46 1.6299 3.1 (1,-1,1)
57.30 1.6078 9.2 (2,1,-1)
59.26 1.5593 12.7 (2,0,1)
60.49 1.5306 3.9 (2,0,0)
61.40 1.5100 3.3 (1,1,4)
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Energy Properties

Formation Energy/atom
-0.77196
eV/atom
Energy/atom
-4.34269
eV/atom
Energy above Hull
0.0650
eV/atom
Uncorrected Energy
-4.0912
eV/atom
Volume/atom
17.77
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
41.616
GPa
GVRH
16.147
GPa
Young's Modulus E
42.893
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.577
Vickers Hardness Est.
0.363
GPa
Ductility
Brittle
Anisotropy
3.527
Lame λ
30.851
GPa

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
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.0693
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.752%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6563
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-80.667
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.465
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.5270
Homogeneous Poisson ν
0.3280
Debye Temperature
289.7
K
Sound Velocity
2,539.9
m/s
Homogeneity
0.3280

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753722
Reference Citation

The crystal structure and related material properties of LiCuS2 were obtained from the Materials Project database (MP-ID: mp-753722, 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_LiCuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22759213
_cell_length_b   4.22759213
_cell_length_c   6.05899285
_cell_angle_alpha   64.99057386
_cell_angle_beta   64.99057386
_cell_angle_gamma   47.73417886
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuS2
_chemical_formula_sum   'Li1 Cu1 S2'
_cell_volume   71.06005645
_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  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.00000000  1.0
  S  S2  1  0.87316200  0.87316200  0.26566500  1.0
  S  S3  1  0.12683800  0.12683800  0.73433500  1.0
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