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LiCuS

Elasticity Data ELA

MP-ID: mp-753371 · Space group: I4/mmm (#139)

Basic Information

Formula
LiCuS
MP-ID
mp-753371
Elements
3
Sites
12
Density
2.7662
g/cm³
Volume
246.24
ų
Cell a
7.5735
Å
Cell b
7.5735
Å
Cell c
7.5735
Å
α Angle
95.68
°
β Angle
95.68
°
γ Angle
143.33
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.31 7.1891 7.2 (1,-1,0)
17.45 5.0835 3.9 (1,-1,1)
20.59 4.3142 100.0 (1,0,-1)
24.77 3.5946 7.7 (2,-2,0)
27.11 3.2893 26.5 (2,-1,0)
27.75 3.2151 14.5 (2,-2,1)
32.42 2.7616 16.9 (2,-1,-2)
35.31 2.5417 6.2 (2,-2,2)
37.05 2.4267 2.9 (1,0,-3)
37.53 2.3964 29.2 (3,-3,0)
37.76 2.3822 20.7 (1,1,-1)
39.87 2.2613 1.1 (1,1,-2)
41.22 2.1899 12.1 (3,-2,1)
45.49 1.9939 3.5 (3,-3,2)
45.69 1.9857 2.3 (3,-1,-1)
47.50 1.9141 6.6 (2,0,-3)
48.69 1.8702 36.5 (3,-2,-3)
50.80 1.7973 5.4 (4,-4,0)
52.11 1.7552 3.3 (4,-3,-2)
52.66 1.7382 3.9 (3,-1,-3)
54.12 1.6945 6.3 (3,-3,3)
54.30 1.6895 18.6 (1,1,-4)
58.52 1.5772 2.8 (4,-3,-3)
58.85 1.5691 5.0 (2,1,-2)
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Energy Properties

Formation Energy/atom
-0.86017
eV/atom
Energy/atom
-4.24201
eV/atom
Energy above Hull
0.0486
eV/atom
Uncorrected Energy
-4.0743
eV/atom
Volume/atom
20.52
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.805
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
32.045
GPa
GVRH
8.094
GPa
Young's Modulus E
22.396
GPa
Poisson Ratio ν
0.384
Pugh Ratio K/G
3.959
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
10.052
Lame λ
26.649
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
10.0520
Homogeneous Poisson ν
0.3840
Debye Temperature
210.0
K
Sound Velocity
1,932.0
m/s
Homogeneity
0.3840

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753371
Reference Citation

The crystal structure and related material properties of LiCuS were obtained from the Materials Project database (MP-ID: mp-753371, 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_LiCuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57352667
_cell_length_b   7.57352667
_cell_length_c   7.57352667
_cell_angle_alpha   95.67815663
_cell_angle_beta   95.67815663
_cell_angle_gamma   143.33295239
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuS
_chemical_formula_sum   'Li4 Cu4 S4'
_cell_volume   246.24351585
_cell_formula_units_Z   4
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  0.15591200  0.50000000  0.65591200  1.0
  Li  Li1  1  0.50000000  0.15591200  0.65591200  1.0
  Li  Li2  1  0.50000000  0.84408800  0.34408800  1.0
  Li  Li3  1  0.84408800  0.50000000  0.34408800  1.0
  Cu  Cu4  1  0.85483400  0.14516600  0.00000000  1.0
  Cu  Cu5  1  0.85483400  0.85483400  0.70966800  1.0
  Cu  Cu6  1  0.14516600  0.14516600  0.29033200  1.0
  Cu  Cu7  1  0.14516600  0.85483400  0.00000000  1.0
  S  S8  1  0.70205400  0.00000000  0.70205400  1.0
  S  S9  1  0.00000000  0.70205400  0.70205400  1.0
  S  S10  1  0.00000000  0.29794600  0.29794600  1.0
  S  S11  1  0.29794600  0.00000000  0.29794600  1.0
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