Navigation

HEAS Data Platform · Materials Science Database

Li(NiS)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-769205 · Space group: P2_1/c (#14)

Basic Information

Formula
Li(NiS)2
MP-ID
mp-769205
Elements
3
Sites
20
Density
4.5327
g/cm³
Volume
276.17
ų
Cell a
5.9980
Å
Cell b
6.9423
Å
Cell c
7.4838
Å
α Angle
62.40
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
19.96 4.4486 77.1 (1,0,1)
26.89 3.3161 29.6 (0,0,2)
29.03 3.0762 64.7 (0,2,0)
29.04 3.0746 62.6 (0,2,2)
29.74 3.0043 100.0 (1,2,1)
29.79 2.9990 42.2 (2,0,0)
30.81 2.9021 29.3 (1,0,2)
32.72 2.7372 1.8 (1,2,0)
32.73 2.7361 2.9 (1,2,2)
32.77 2.7326 53.7 (2,0,1)
40.53 2.2259 1.2 (1,2,3)
40.56 2.2243 13.4 (2,0,2)
42.08 2.1474 8.7 (2,2,0)
42.09 2.1469 9.3 (2,2,2)
43.63 2.0743 25.2 (1,0,3)
47.50 1.9142 23.3 (3,0,1)
48.61 1.8731 34.4 (2,2,-1)
48.63 1.8724 33.5 (2,2,3)
48.83 1.8652 38.6 (0,2,-2)
48.86 1.8642 40.3 (0,2,4)
51.30 1.7811 14.7 (1,2,-2)
51.32 1.7802 12.5 (1,2,4)
51.34 1.7795 11.8 (2,0,3)
52.74 1.7356 40.0 (0,4,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.82518
eV/atom
Energy/atom
-5.17398
eV/atom
Energy above Hull
0.0371
eV/atom
Uncorrected Energy
-4.9728
eV/atom
Volume/atom
13.81
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0049
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

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
0.555
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.400

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-769205
Reference Citation

The crystal structure and related material properties of Li(NiS)2 were obtained from the Materials Project database (MP-ID: mp-769205, 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   5.99795800
_cell_length_b   6.94232800
_cell_length_c   7.48384027
_cell_angle_alpha   62.40102395
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(NiS)2
_chemical_formula_sum   'Li4 Ni8 S8'
_cell_volume   276.16625846
_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  0.50539500  0.74082200  0.00058700  1.0
  Li  Li1  1  0.99460500  0.74082200  0.50058700  1.0
  Li  Li2  1  0.00539500  0.25917800  0.49941300  1.0
  Li  Li3  1  0.49460500  0.25917800  0.99941300  1.0
  Ni  Ni4  1  0.35831700  0.93309400  0.63851800  1.0
  Ni  Ni5  1  0.14168300  0.93309400  0.13851800  1.0
  Ni  Ni6  1  0.85647900  0.56729300  0.86311100  1.0
  Ni  Ni7  1  0.64352100  0.56729300  0.36311100  1.0
  Ni  Ni8  1  0.35647900  0.43270700  0.63688900  1.0
  Ni  Ni9  1  0.14352100  0.43270700  0.13688900  1.0
  Ni  Ni10  1  0.85831700  0.06690600  0.86148200  1.0
  Ni  Ni11  1  0.64168300  0.06690600  0.36148200  1.0
  S  S12  1  0.72883300  0.90487800  0.68741000  1.0
  S  S13  1  0.77116700  0.90487800  0.18741000  1.0
  S  S14  1  0.22714800  0.59714100  0.80976100  1.0
  S  S15  1  0.27285200  0.59714100  0.30976100  1.0
  S  S16  1  0.72714800  0.40285900  0.69023900  1.0
  S  S17  1  0.77285200  0.40285900  0.19023900  1.0
  S  S18  1  0.22883300  0.09512200  0.81259000  1.0
  S  S19  1  0.27116700  0.09512200  0.31259000  1.0
Get direct link