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LiCoS2

Elasticity Data ELA

MP-ID: mp-753946 · Space group: P-3m1 (#164)

Basic Information

Formula
LiCoS2
MP-ID
mp-753946
Elements
3
Sites
8
Density
3.8267
g/cm³
Volume
112.83
ų
Cell a
3.3795
Å
Cell b
5.7032
Å
Cell c
5.8538
Å
α Angle
89.97
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
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
15.54 5.7032 100.0 (0,1,0)
30.54 2.9269 3.7 (0,0,2)
30.54 2.9268 7.5 (1,0,1)
34.43 2.6045 24.8 (0,1,2)
34.45 2.6036 49.7 (1,1,-1)
44.34 2.0430 17.1 (0,2,2)
44.35 2.0427 9.5 (1,2,1)
44.36 2.0422 34.1 (1,2,-1)
44.36 2.0420 4.8 (0,2,-2)
54.29 1.6898 20.1 (1,0,3)
54.29 1.6898 10.1 (2,0,0)
56.82 1.6204 5.6 (1,1,3)
56.83 1.6201 5.6 (2,1,0)
56.83 1.6200 5.5 (1,1,-3)
57.83 1.5945 13.1 (1,3,1)
57.84 1.5941 1.8 (1,3,-1)
57.85 1.5939 6.6 (0,3,-2)
65.46 1.4258 2.9 (0,4,0)
65.89 1.4176 6.4 (2,1,2)
65.90 1.4174 3.2 (0,1,-4)
72.61 1.3021 7.1 (2,2,2)
72.62 1.3018 2.0 (2,2,-2)
72.63 1.3017 3.5 (0,2,-4)
73.94 1.2819 4.6 (1,4,1)
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Energy Properties

Formation Energy/atom
-1.00200
eV/atom
Energy/atom
-5.33129
eV/atom
Energy above Hull
0.0025
eV/atom
Uncorrected Energy
-5.0798
eV/atom
Volume/atom
14.10
ų
c/a Ratio
1.7322

Electronic Properties

Metallic
Non-metal
Band Gap
0.665
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
76.010
GPa
GVRH
47.947
GPa
Young's Modulus E
118.851
GPa
Poisson Ratio ν
0.239
Pugh Ratio K/G
1.585
Vickers Hardness Est.
8.224
GPa
Ductility
Ductile
Anisotropy
0.747
Lame λ
44.045
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

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7470
Homogeneous Poisson ν
0.2390
Debye Temperature
483.5
K
Sound Velocity
3,924.9
m/s
Homogeneity
0.2390

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753946
Reference Citation

The crystal structure and related material properties of LiCoS2 were obtained from the Materials Project database (MP-ID: mp-753946, 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_LiCoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37949169
_cell_length_b   5.70321873
_cell_length_c   5.85380038
_cell_angle_alpha   89.97093396
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoS2
_chemical_formula_sum   'Li2 Co2 S4'
_cell_volume   112.82601884
_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  0.25496508  0.50000000  0.75000000  1.0
  Li  Li1  1  0.74503492  0.50000000  0.25000000  1.0
  Co  Co2  1  0.74960486  0.00000000  0.25000000  1.0
  Co  Co3  1  0.25039514  0.00000000  0.75000000  1.0
  S  S4  1  0.24961839  0.20574911  0.08310835  1.0
  S  S5  1  0.75038161  0.20574911  0.58310835  1.0
  S  S6  1  0.75038161  0.79425089  0.91689165  1.0
  S  S7  1  0.24961839  0.79425089  0.41689165  1.0
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