LiNi2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-778860 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiNi2(SO4)3

MP-ID

mp-778860

Elements

Sites

Density

3.0557

g/cm³

Volume

896.68

Å³

Cell a

8.7363

Cell b

8.4630

Cell c

14.7152

α Angle

55.50

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/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
12.82	6.9056	1.9	(0,1,2)
14.61	6.0639	16.8	(0,0,2)
16.26	5.4508	30.7	(1,1,0)
16.36	5.4175	19.1	(1,1,2)
17.81	4.9815	1.9	(1,0,2)
20.33	4.3681	41.2	(2,0,0)
20.61	4.3095	93.6	(1,1,-1)
20.77	4.2766	86.7	(1,1,3)
21.00	4.2313	29.4	(0,2,2)
21.62	4.1097	16.4	(2,0,1)
23.36	3.8081	58.5	(1,2,2)
24.04	3.7021	16.4	(2,1,0)
24.11	3.6916	31.0	(2,1,2)
24.30	3.6630	55.2	(0,1,-2)
24.43	3.6432	25.7	(1,2,1)
24.50	3.6328	63.4	(0,1,4)
24.57	3.6233	28.1	(1,2,3)
25.13	3.5443	5.0	(2,0,2)
25.54	3.4875	2.0	(0,2,0)
25.80	3.4528	1.4	(0,2,4)
26.38	3.3781	29.0	(1,1,-2)
26.57	3.3543	13.3	(1,1,4)
27.22	3.2764	34.7	(2,1,-1)
27.34	3.2619	34.3	(2,1,3)

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Energy Properties

Formation Energy/atom

-1.74982

eV/atom

Energy/atom

-6.48632

eV/atom

Energy above Hull

0.0315

eV/atom

Uncorrected Energy

-5.7460

eV/atom

Volume/atom

12.45

Å³

c/a Ratio

1.6844

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0575

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.3452

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7191

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedyak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778860

Reference Citation

The crystal structure and related material properties of LiNi2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-778860, 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…

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Raw CIF Data

# generated using pymatgen
data_LiNi2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73627100
_cell_length_b   8.46303000
_cell_length_c   14.71520077
_cell_angle_alpha   55.50483070
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2(SO4)3
_chemical_formula_sum   'Li4 Ni8 S12 O48'
_cell_volume   896.67910159
_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  0.78239900  0.99125800  0.32131400  1.0
  Li  Li1  1  0.28239900  0.00874200  0.17868600  1.0
  Li  Li2  1  0.71760100  0.99125800  0.82131400  1.0
  Li  Li3  1  0.21760100  0.00874200  0.67868600  1.0
  Ni  Ni4  1  0.53356800  0.36635800  0.88317500  1.0
  Ni  Ni5  1  0.96210900  0.14351200  0.10928800  1.0
  Ni  Ni6  1  0.03356800  0.63364200  0.61682500  1.0
  Ni  Ni7  1  0.46210900  0.85648800  0.39071200  1.0
  Ni  Ni8  1  0.53789100  0.14351200  0.60928800  1.0
  Ni  Ni9  1  0.96643200  0.36635800  0.38317500  1.0
  Ni  Ni10  1  0.03789100  0.85648800  0.89071200  1.0
  Ni  Ni11  1  0.46643200  0.63364200  0.11682500  1.0
  S  S12  1  0.25086200  0.45700600  0.00681200  1.0
  S  S13  1  0.38342400  0.74648800  0.64970100  1.0
  S  S14  1  0.11159600  0.03592500  0.35416100  1.0
  S  S15  1  0.61159600  0.96407500  0.14583900  1.0
  S  S16  1  0.88342400  0.25351200  0.85029900  1.0
  S  S17  1  0.75086200  0.54299400  0.49318800  1.0
  S  S18  1  0.24913800  0.45700600  0.50681200  1.0
  S  S19  1  0.11657600  0.74648800  0.14970100  1.0
  S  S20  1  0.38840400  0.03592500  0.85416100  1.0
  S  S21  1  0.88840400  0.96407500  0.64583900  1.0
  S  S22  1  0.61657600  0.25351200  0.35029900  1.0
  S  S23  1  0.74913800  0.54299400  0.99318800  1.0
  O  O24  1  0.86805500  0.39770900  0.05975000  1.0
  O  O25  1  0.87534400  0.81510800  0.62250700  1.0
  O  O26  1  0.58314600  0.10839100  0.32456300  1.0
  O  O27  1  0.69029000  0.53067800  0.90258000  1.0
  O  O28  1  0.37345000  0.48305100  0.93045900  1.0
  O  O29  1  0.21488600  0.71225900  0.67189100  1.0
  O  O30  1  0.41666400  0.83143300  0.53297100  1.0
  O  O31  1  0.99271400  0.09211700  0.26775600  1.0
  O  O32  1  0.18249600  0.26065300  0.06157000  1.0
  O  O33  1  0.26187800  0.01529800  0.31323500  1.0
  O  O34  1  0.06370200  0.84972600  0.45337000  1.0
  O  O35  1  0.47555100  0.57178600  0.72006400  1.0
  O  O36  1  0.97555100  0.42821400  0.77993600  1.0
  O  O37  1  0.56370200  0.15027400  0.04663000  1.0
  O  O38  1  0.76187800  0.98470200  0.18676500  1.0
  O  O39  1  0.68249600  0.73934700  0.43843000  1.0
  O  O40  1  0.91666400  0.16856700  0.96702900  1.0
  O  O41  1  0.49271400  0.90788300  0.23224400  1.0
  O  O42  1  0.71488600  0.28774100  0.82810900  1.0
  O  O43  1  0.87345000  0.51694900  0.56954100  1.0
  O  O44  1  0.19029000  0.46932200  0.59742000  1.0
  O  O45  1  0.37534400  0.18489200  0.87749300  1.0
  O  O46  1  0.08314600  0.89160900  0.17543700  1.0
  O  O47  1  0.36805500  0.60229100  0.44025000  1.0
  O  O48  1  0.63194500  0.39770900  0.55975000  1.0
  O  O49  1  0.91685400  0.10839100  0.82456300  1.0
  O  O50  1  0.62465600  0.81510800  0.12250700  1.0
  O  O51  1  0.80971000  0.53067800  0.40258000  1.0
  O  O52  1  0.12655000  0.48305100  0.43045900  1.0
  O  O53  1  0.28511400  0.71225900  0.17189100  1.0
  O  O54  1  0.50728600  0.09211700  0.76775600  1.0
  O  O55  1  0.08333600  0.83143300  0.03297100  1.0
  O  O56  1  0.31750400  0.26065300  0.56157000  1.0
  O  O57  1  0.23812200  0.01529800  0.81323500  1.0
  O  O58  1  0.43629800  0.84972600  0.95337000  1.0
  O  O59  1  0.02444900  0.57178600  0.22006400  1.0
  O  O60  1  0.52444900  0.42821400  0.27993600  1.0
  O  O61  1  0.93629800  0.15027400  0.54663000  1.0
  O  O62  1  0.73812200  0.98470200  0.68676500  1.0
  O  O63  1  0.81750400  0.73934700  0.93843000  1.0
  O  O64  1  0.00728600  0.90788300  0.73224400  1.0
  O  O65  1  0.58333600  0.16856700  0.46702900  1.0
  O  O66  1  0.78511400  0.28774100  0.32810900  1.0
  O  O67  1  0.62655000  0.51694900  0.06954100  1.0
  O  O68  1  0.30971000  0.46932200  0.09742000  1.0
  O  O69  1  0.41685400  0.89160900  0.67543700  1.0
  O  O70  1  0.12465600  0.18489200  0.37749300  1.0
  O  O71  1  0.13194500  0.60229100  0.94025000  1.0

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