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LiCoS2

Elasticity Data ELA

MP-ID: mp-757100 · Space group: R3m (#160)

Basic Information

Formula
LiCoS2
MP-ID
mp-757100
Elements
3
Sites
4
Density
3.4362
g/cm³
Volume
62.82
ų
Cell a
6.5151
Å
Cell b
6.5151
Å
Cell c
6.5151
Å
α Angle
30.42
°
β Angle
30.42
°
γ Angle
30.42
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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 23)
2θd (Å)Ihkl
14.26 6.2090 100.0 (1,1,1)
30.58 2.9235 20.8 (1,0,0)
35.95 2.4982 53.8 (2,1,1)
38.86 2.3176 1.7 (2,2,1)
45.85 1.9790 28.1 (3,2,2)
49.83 1.8301 14.3 (3,3,2)
53.63 1.7091 20.9 (1,0,-1)
55.79 1.6478 9.6 (2,1,0)
55.79 1.6478 4.8 (2,0,1)
58.55 1.5766 1.6 (4,3,3)
59.56 1.5523 1.0 (4,4,4)
63.00 1.4754 1.6 (1,-1,1)
63.27 1.4699 10.3 (4,4,3)
66.26 1.4106 7.7 (2,2,0)
73.17 1.2935 6.3 (3,3,1)
76.22 1.2491 1.2 (2,2,4)
76.22 1.2491 2.5 (4,2,2)
76.75 1.2418 2.0 (5,5,5)
78.88 1.2136 2.6 (5,5,4)
84.28 1.1491 2.1 (5,4,3)
87.30 1.1168 1.1 (2,0,-1)
87.54 1.1144 1.4 (3,3,5)
87.54 1.1144 2.8 (5,3,3)
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Energy Properties

Formation Energy/atom
-0.95533
eV/atom
Energy/atom
-5.28462
eV/atom
Energy above Hull
0.0492
eV/atom
Uncorrected Energy
-5.0331
eV/atom
Volume/atom
15.71
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
0.684
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
69.930
GPa
GVRH
19.302
GPa
Young's Modulus E
53.027
GPa
Poisson Ratio ν
0.374
Pugh Ratio K/G
3.623
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
22.047
Lame λ
57.062
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
22.0470
Homogeneous Poisson ν
0.3740
Debye Temperature
317.7
K
Sound Velocity
2,673.3
m/s
Homogeneity
0.3740

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-757100
Reference Citation

The crystal structure and related material properties of LiCoS2 were obtained from the Materials Project database (MP-ID: mp-757100, 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   6.51510519
_cell_length_b   6.51510519
_cell_length_c   6.51510549
_cell_angle_alpha   30.41569294
_cell_angle_beta   30.41569294
_cell_angle_gamma   30.41569164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCoS2
_chemical_formula_sum   'Li1 Co1 S2'
_cell_volume   62.82389446
_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  0.85503600  0.85503600  0.85503600  1.0
  Co  Co1  1  0.99866500  0.99866500  0.99866500  1.0
  S  S2  1  0.72555200  0.72555200  0.72555200  1.0
  S  S3  1  0.26774700  0.26774700  0.26774700  1.0
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