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LiCuS

Elasticity Data ELA

MP-ID: mp-753508 · Space group: Pnma (#62)

Basic Information

Formula
LiCuS
MP-ID
mp-753508
Elements
3
Sites
12
Density
3.4750
g/cm³
Volume
196.02
ų
Cell a
3.9541
Å
Cell b
6.5862
Å
Cell c
7.5268
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
17.90 4.9566 3.1 (0,1,1)
23.64 3.7634 100.0 (0,0,2)
26.29 3.3901 45.9 (1,1,0)
29.61 3.0170 43.9 (0,2,1)
35.64 2.5188 54.0 (1,1,2)
38.39 2.3446 1.8 (0,1,3)
43.08 2.0999 1.9 (1,2,2)
45.45 1.9957 14.1 (0,2,3)
45.90 1.9771 19.0 (2,0,0)
48.37 1.8817 13.0 (0,0,4)
48.98 1.8599 56.8 (1,3,1)
50.44 1.8093 1.4 (0,1,4)
52.27 1.7502 20.2 (2,0,2)
55.58 1.6536 13.6 (2,2,1)
55.88 1.6453 10.9 (1,1,4)
57.28 1.6085 4.7 (0,4,1)
60.76 1.5245 23.4 (1,3,3)
61.40 1.5100 1.2 (1,2,4)
63.38 1.4675 1.1 (0,1,5)
66.58 1.4045 8.2 (2,2,3)
68.12 1.3766 3.2 (0,4,3)
68.54 1.3691 2.7 (0,2,5)
68.89 1.3630 8.3 (2,0,4)
73.24 1.2924 2.1 (3,1,0)
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Energy Properties

Formation Energy/atom
-0.85321
eV/atom
Energy/atom
-4.23505
eV/atom
Energy above Hull
0.0555
eV/atom
Uncorrected Energy
-4.0674
eV/atom
Volume/atom
16.33
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.702
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
38.109
GPa
GVRH
15.988
GPa
Young's Modulus E
42.079
GPa
Poisson Ratio ν
0.316
Pugh Ratio K/G
2.384
Vickers Hardness Est.
0.663
GPa
Ductility
Brittle
Anisotropy
7.927
Lame λ
27.450
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
7.9270
Homogeneous Poisson ν
0.3160
Debye Temperature
281.6
K
Sound Velocity
2,400.8
m/s
Homogeneity
0.3160

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753508
Reference Citation

The crystal structure and related material properties of LiCuS were obtained from the Materials Project database (MP-ID: mp-753508, 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   3.95411300
_cell_length_b   6.58622000
_cell_length_c   7.52681000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuS
_chemical_formula_sum   'Li4 Cu4 S4'
_cell_volume   196.01813959
_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  0.75000000  0.80966700  0.55435600  1.0
  Li  Li1  1  0.75000000  0.69033300  0.05435600  1.0
  Li  Li2  1  0.25000000  0.19033300  0.44564400  1.0
  Li  Li3  1  0.25000000  0.30966700  0.94564400  1.0
  Cu  Cu4  1  0.75000000  0.16868900  0.73779800  1.0
  Cu  Cu5  1  0.75000000  0.33131100  0.23779800  1.0
  Cu  Cu6  1  0.25000000  0.66868900  0.76220200  1.0
  Cu  Cu7  1  0.25000000  0.83131100  0.26220200  1.0
  S  S8  1  0.75000000  0.50838400  0.76854800  1.0
  S  S9  1  0.75000000  0.99161600  0.26854800  1.0
  S  S10  1  0.25000000  0.00838400  0.73145200  1.0
  S  S11  1  0.25000000  0.49161600  0.23145200  1.0
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