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LiVS2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754542 · Space group: R-3m (#166)

Basic Information

Formula
LiVS2
MP-ID
mp-754542
Elements
3
Sites
4
Density
3.1844
g/cm³
Volume
63.63
ų
Cell a
6.3147
Å
Cell b
6.3147
Å
Cell c
6.3147
Å
α Angle
32.22
°
β Angle
32.22
°
γ Angle
32.22
°
Space Group
R-3m
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 24)
2θd (Å)Ihkl
14.81 5.9818 63.9 (1,1,1)
29.86 2.9926 6.9 (0,0,1)
29.86 2.9926 13.7 (1,0,0)
31.11 2.8750 1.3 (1,1,0)
35.72 2.5138 100.0 (2,1,1)
38.86 2.3175 5.3 (2,2,1)
46.36 1.9585 12.6 (3,2,2)
50.60 1.8039 10.6 (3,3,2)
50.60 1.8039 21.2 (3,2,3)
52.20 1.7523 20.4 (1,0,-1)
52.20 1.7523 10.2 (1,-1,0)
54.57 1.6816 6.8 (2,1,0)
54.57 1.6816 3.4 (2,0,1)
61.30 1.5121 1.4 (1,-1,1)
62.06 1.4954 5.1 (4,4,4)
64.86 1.4375 5.0 (2,2,0)
64.86 1.4375 9.9 (2,0,2)
64.89 1.4370 1.9 (4,4,3)
64.89 1.4370 3.7 (4,3,4)
72.36 1.3059 2.0 (3,1,3)
75.66 1.2569 9.0 (4,2,2)
80.24 1.1964 1.3 (5,5,5)
84.66 1.1448 1.1 (2,0,-1)
85.33 1.1375 4.1 (5,4,3)
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Energy Properties

Formation Energy/atom
-1.31731
eV/atom
Energy/atom
-6.13421
eV/atom
Energy above Hull
0.0720
eV/atom
Uncorrected Energy
-5.8827
eV/atom
Volume/atom
15.91
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0003
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.031440
μB/ų

Elastic Properties

KVRH
61.175
GPa
GVRH
32.603
GPa
Young's Modulus E
83.054
GPa
Poisson Ratio ν
0.274
Pugh Ratio K/G
1.876
Vickers Hardness Est.
4.354
GPa
Ductility
Brittle
Anisotropy
-5.451
Lame λ
39.440
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
0.0877
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.063%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6777
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-84.068
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
0.461
Family
S-rich Multi-Component
Matrix Element
S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-5.4510
Homogeneous Poisson ν
0.2740
Debye Temperature
421.6
K
Sound Velocity
3,562.4
m/s
Homogeneity
0.2740

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754542
Reference Citation

The crystal structure and related material properties of LiVS2 were obtained from the Materials Project database (MP-ID: mp-754542, 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_LiVS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31470855
_cell_length_b   6.31470855
_cell_length_c   6.31470827
_cell_angle_alpha   32.22128658
_cell_angle_beta   32.22128658
_cell_angle_gamma   32.22128281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVS2
_chemical_formula_sum   'Li1 V1 S2'
_cell_volume   63.62547999
_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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.50000000  0.50000000  0.50000000  1.0
  S  S2  1  0.24328700  0.24328700  0.24328700  1.0
  S  S3  1  0.75671300  0.75671300  0.75671300  1.0
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