Li2Ni2S3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849803 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Li2Ni2S3

MP-ID

mp-849803

Elements

Sites

Density

3.4303

g/cm³

Volume

440.45

Å³

Cell a

8.8389

Cell b

8.8389

Cell c

6.4099

α Angle

69.73

β Angle

69.73

γ Angle

84.68

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.68	8.2874	19.0	(1,0,0)
14.88	5.9535	15.8	(1,-1,0)
15.35	5.7709	100.0	(1,1,0)
15.70	5.6427	2.8	(1,0,1)
21.44	4.1437	1.4	(2,0,0)
21.66	4.1028	20.7	(1,-1,1)
21.79	4.0791	13.3	(1,0,-1)
21.91	4.0575	14.6	(2,0,1)
22.27	3.9914	3.9	(2,1,1)
24.31	3.6609	31.9	(2,1,0)
26.41	3.3742	70.4	(2,-1,1)
27.85	3.2040	33.2	(1,1,2)
29.72	3.0064	7.7	(1,0,2)
30.08	2.9708	5.5	(2,1,2)
30.52	2.9295	14.9	(2,-1,-1)
30.73	2.9095	1.5	(2,0,-1)
30.87	2.8965	10.2	(3,0,1)
30.99	2.8854	12.9	(2,2,0)
31.26	2.8615	2.5	(3,1,1)
31.60	2.8310	6.3	(0,0,2)
31.71	2.8214	1.1	(2,0,2)
32.29	2.7723	4.3	(2,2,2)
34.19	2.6227	5.2	(3,-1,1)
34.54	2.5965	2.2	(3,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.90514

eV/atom

Energy/atom

-4.87519

eV/atom

Energy above Hull

0.0963

eV/atom

Uncorrected Energy

-4.6596

eV/atom

Volume/atom

15.73

Å³

c/a Ratio

0.7252

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

0.0843

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.502%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6626

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-84.082

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.406

Family

S-rich Multi-Component

Matrix Element

S · 0.429

Related Tasks

Related computation task IDs (2)

aaabzonr aaadzhog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849803

Reference Citation

The crystal structure and related material properties of Li2Ni2S3 were obtained from the Materials Project database (MP-ID: mp-849803, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Ni2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83888480
_cell_length_b   8.83888480
_cell_length_c   6.40988418
_cell_angle_alpha   69.72774802
_cell_angle_beta   69.72774802
_cell_angle_gamma   84.68451347
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ni2S3
_chemical_formula_sum   'Li8 Ni8 S12'
_cell_volume   440.44597897
_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  0.79673500  0.95940700  0.07780600  1.0
  Li  Li1  1  0.95940700  0.79673500  0.57780600  1.0
  Li  Li2  1  0.27980000  0.72020000  0.25000000  1.0
  Li  Li3  1  0.56299700  0.43700300  0.25000000  1.0
  Li  Li4  1  0.43700300  0.56299700  0.75000000  1.0
  Li  Li5  1  0.72020000  0.27980000  0.75000000  1.0
  Li  Li6  1  0.04059300  0.20326500  0.42219400  1.0
  Li  Li7  1  0.20326500  0.04059300  0.92219400  1.0
  Ni  Ni8  1  0.78286600  0.61515200  0.39194600  1.0
  Ni  Ni9  1  0.43870100  0.92289500  0.39692600  1.0
  Ni  Ni10  1  0.61515200  0.78286600  0.89194600  1.0
  Ni  Ni11  1  0.92289500  0.43870100  0.89692600  1.0
  Ni  Ni12  1  0.07710500  0.56129900  0.10307400  1.0
  Ni  Ni13  1  0.38484800  0.21713400  0.10805400  1.0
  Ni  Ni14  1  0.56129900  0.07710500  0.60307400  1.0
  Ni  Ni15  1  0.21713400  0.38484800  0.60805400  1.0
  S  S16  1  0.57834500  0.72797900  0.27033600  1.0
  S  S17  1  0.85305600  0.40816400  0.27443000  1.0
  S  S18  1  0.72797900  0.57834500  0.77033600  1.0
  S  S19  1  0.40816400  0.85305600  0.77443000  1.0
  S  S20  1  0.00313700  0.78057600  0.18760800  1.0
  S  S21  1  0.99686300  0.21942400  0.81239200  1.0
  S  S22  1  0.59183600  0.14694400  0.22557000  1.0
  S  S23  1  0.27202100  0.42165500  0.22966400  1.0
  S  S24  1  0.78057600  0.00313700  0.68760800  1.0
  S  S25  1  0.14694400  0.59183600  0.72557000  1.0
  S  S26  1  0.42165500  0.27202100  0.72966400  1.0
  S  S27  1  0.21942400  0.99686300  0.31239200  1.0

Get direct link