Navigation

HEAS Data Platform · Materials Science Database

Li(NiS)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-755570 · Space group: P-3m1 (#164)

Basic Information

Formula
Li(NiS)2
MP-ID
mp-755570
Elements
3
Sites
5
Density
4.4633
g/cm³
Volume
70.11
ų
Cell a
3.6841
Å
Cell b
3.6841
Å
Cell c
5.9649
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
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
14.85 5.9649 100.0 (0,0,0,1)
27.97 3.1906 55.2 (1,0,-1,0)
27.97 3.1906 27.6 (1,-1,0,0)
29.96 2.9825 16.8 (0,0,0,2)
31.81 2.8134 43.1 (1,0,-1,1)
41.44 2.1788 55.7 (1,0,-1,2)
41.44 2.1788 27.9 (1,-1,0,2)
45.63 1.9883 12.4 (0,0,0,3)
49.48 1.8421 24.0 (1,1,-2,0)
49.48 1.8421 48.1 (2,-1,-1,0)
51.95 1.7601 7.3 (1,1,-2,1)
51.95 1.7601 14.5 (2,-1,-1,1)
54.37 1.6875 43.6 (1,0,-1,3)
57.80 1.5953 6.1 (2,0,-2,0)
57.80 1.5953 3.1 (2,-2,0,0)
58.93 1.5672 4.0 (1,1,-2,2)
58.93 1.5672 8.0 (2,-1,-1,2)
60.03 1.5411 4.4 (2,0,-2,1)
60.03 1.5411 2.2 (2,-2,0,1)
66.47 1.4067 12.4 (2,0,-2,2)
66.47 1.4067 6.2 (2,-2,0,2)
69.57 1.3513 6.4 (1,1,-2,3)
69.57 1.3513 12.7 (2,-1,-1,3)
69.59 1.3510 2.1 (1,0,-1,4)
Get direct link

Energy Properties

Formation Energy/atom
-0.79005
eV/atom
Energy/atom
-5.13885
eV/atom
Energy above Hull
0.0722
eV/atom
Uncorrected Energy
-4.9377
eV/atom
Volume/atom
14.02
ų
c/a Ratio
1.6191

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0421
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000600
μB/ų

Elastic Properties

KVRH
72.246
GPa
GVRH
20.112
GPa
Young's Modulus E
55.213
GPa
Poisson Ratio ν
0.373
Pugh Ratio K/G
3.592
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.034
Lame λ
58.838
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.1257
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.883%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5881
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-65.387
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.531
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0340
Homogeneous Poisson ν
0.3730
Debye Temperature
295.5
K
Sound Velocity
2,394.0
m/s
Homogeneity
0.3730

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755570
Reference Citation

The crystal structure and related material properties of Li(NiS)2 were obtained from the Materials Project database (MP-ID: mp-755570, 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_Li(NiS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68412899
_cell_length_b   3.68412899
_cell_length_c   5.96492400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(NiS)2
_chemical_formula_sum   'Li1 Ni2 S2'
_cell_volume   70.11408648
_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
  Ni  Ni1  1  0.33333300  0.66666700  0.36357300  1.0
  Ni  Ni2  1  0.66666700  0.33333300  0.63642700  1.0
  S  S3  1  0.33333300  0.66666700  0.74107800  1.0
  S  S4  1  0.66666700  0.33333300  0.25892200  1.0
Get direct link