Li2Ni2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-768896 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Li2Ni2(SO4)3

MP-ID

mp-768896

Elements

Sites

Density

3.0335

g/cm³

Volume

918.45

Å³

Cell a

8.5758

Cell b

8.7551

Cell c

12.2325

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.48	6.1163	10.0	(0,0,2)
16.18	5.4778	17.5	(1,1,1)
20.29	4.3776	22.3	(0,2,0)
20.52	4.3284	100.0	(1,1,2)
20.72	4.2879	20.6	(2,0,0)
21.56	4.1216	7.8	(0,2,1)
23.10	3.8509	35.2	(2,1,0)
23.95	3.7148	33.3	(1,2,1)
24.17	3.6825	70.0	(1,0,3)
24.23	3.6732	37.9	(2,1,1)
25.37	3.5110	4.3	(2,0,2)
26.25	3.3944	10.7	(1,1,3)
27.12	3.2878	44.2	(1,2,2)
27.37	3.2588	1.8	(2,1,2)
29.15	3.0632	38.1	(2,2,0)
29.20	3.0581	21.9	(0,0,4)
30.07	2.9715	16.0	(2,2,1)
31.75	2.8180	5.1	(1,2,3)
31.97	2.7997	5.8	(2,1,3)
32.16	2.7836	8.9	(3,0,1)
32.70	2.7389	10.3	(2,2,2)
32.73	2.7362	18.6	(1,1,4)
33.25	2.6949	37.0	(1,3,1)
35.66	2.5178	11.3	(1,3,2)

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Energy Properties

Formation Energy/atom

-1.92356

eV/atom

Energy/atom

-6.51124

eV/atom

Energy above Hull

0.0088

eV/atom

Uncorrected Energy

-5.8099

eV/atom

Volume/atom

12.08

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9980

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.2504

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8314

smaller = more stable mixing

VEC

4.632

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.413

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadmcya aaaedztf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768896

Reference Citation

The crystal structure and related material properties of Li2Ni2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-768896, 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…

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Raw CIF Data

# generated using pymatgen
data_Li2Ni2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57581800
_cell_length_b   8.75513000
_cell_length_c   12.23252900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ni2(SO4)3
_chemical_formula_sum   'Li8 Ni8 S12 O48'
_cell_volume   918.44765308
_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  0.21720100  0.27709700  0.18263100  1.0
  Li  Li1  1  0.78279900  0.77709700  0.18263100  1.0
  Li  Li2  1  0.28279900  0.77709700  0.31736900  1.0
  Li  Li3  1  0.71720100  0.27709700  0.31736900  1.0
  Li  Li4  1  0.28279900  0.72290300  0.68263100  1.0
  Li  Li5  1  0.71720100  0.22290300  0.68263100  1.0
  Li  Li6  1  0.21720100  0.22290300  0.81736900  1.0
  Li  Li7  1  0.78279900  0.72290300  0.81736900  1.0
  Ni  Ni8  1  0.25223400  0.96291700  0.11019100  1.0
  Ni  Ni9  1  0.74776600  0.46291700  0.11019100  1.0
  Ni  Ni10  1  0.75223400  0.96291700  0.38980900  1.0
  Ni  Ni11  1  0.24776600  0.46291700  0.38980900  1.0
  Ni  Ni12  1  0.24776600  0.03708300  0.61019100  1.0
  Ni  Ni13  1  0.75223400  0.53708300  0.61019100  1.0
  Ni  Ni14  1  0.25223400  0.53708300  0.88980900  1.0
  Ni  Ni15  1  0.74776600  0.03708300  0.88980900  1.0
  S  S16  1  0.45839000  0.25000000  0.00000000  1.0
  S  S17  1  0.54161000  0.75000000  0.00000000  1.0
  S  S18  1  0.10219400  0.60577000  0.14534900  1.0
  S  S19  1  0.89780600  0.10577000  0.14534900  1.0
  S  S20  1  0.39780600  0.10577000  0.35465100  1.0
  S  S21  1  0.60219400  0.60577000  0.35465100  1.0
  S  S22  1  0.04161000  0.75000000  0.50000000  1.0
  S  S23  1  0.95839000  0.25000000  0.50000000  1.0
  S  S24  1  0.39780600  0.39423000  0.64534900  1.0
  S  S25  1  0.60219400  0.89423000  0.64534900  1.0
  S  S26  1  0.10219400  0.89423000  0.85465100  1.0
  S  S27  1  0.89780600  0.39423000  0.85465100  1.0
  O  O28  1  0.13730400  0.57228500  0.03127900  1.0
  O  O29  1  0.86269600  0.07228500  0.03127900  1.0
  O  O30  1  0.54972100  0.36275500  0.06056900  1.0
  O  O31  1  0.45027900  0.86275500  0.06056900  1.0
  O  O32  1  0.35473800  0.17166500  0.08112500  1.0
  O  O33  1  0.64526200  0.67166500  0.08112500  1.0
  O  O34  1  0.07068600  0.10975700  0.16092200  1.0
  O  O35  1  0.92931400  0.60975700  0.16092200  1.0
  O  O36  1  0.16595100  0.75710900  0.17951900  1.0
  O  O37  1  0.83404900  0.25710900  0.17951900  1.0
  O  O38  1  0.82999000  0.98505800  0.21749100  1.0
  O  O39  1  0.17001000  0.48505800  0.21749100  1.0
  O  O40  1  0.32999000  0.98505800  0.28250900  1.0
  O  O41  1  0.67001000  0.48505800  0.28250900  1.0
  O  O42  1  0.66595100  0.75710900  0.32048100  1.0
  O  O43  1  0.33404900  0.25710900  0.32048100  1.0
  O  O44  1  0.42931400  0.60975700  0.33907800  1.0
  O  O45  1  0.57068600  0.10975700  0.33907800  1.0
  O  O46  1  0.14526200  0.67166500  0.41887500  1.0
  O  O47  1  0.85473800  0.17166500  0.41887500  1.0
  O  O48  1  0.04972100  0.36275500  0.43943100  1.0
  O  O49  1  0.95027900  0.86275500  0.43943100  1.0
  O  O50  1  0.63730400  0.57228500  0.46872100  1.0
  O  O51  1  0.36269600  0.07228500  0.46872100  1.0
  O  O52  1  0.36269600  0.42771500  0.53127900  1.0
  O  O53  1  0.63730400  0.92771500  0.53127900  1.0
  O  O54  1  0.04972100  0.13724500  0.56056900  1.0
  O  O55  1  0.95027900  0.63724500  0.56056900  1.0
  O  O56  1  0.14526200  0.82833500  0.58112500  1.0
  O  O57  1  0.85473800  0.32833500  0.58112500  1.0
  O  O58  1  0.42931400  0.89024300  0.66092200  1.0
  O  O59  1  0.57068600  0.39024300  0.66092200  1.0
  O  O60  1  0.33404900  0.24289100  0.67951900  1.0
  O  O61  1  0.66595100  0.74289100  0.67951900  1.0
  O  O62  1  0.32999000  0.51494200  0.71749100  1.0
  O  O63  1  0.67001000  0.01494200  0.71749100  1.0
  O  O64  1  0.17001000  0.01494200  0.78250900  1.0
  O  O65  1  0.82999000  0.51494200  0.78250900  1.0
  O  O66  1  0.16595100  0.74289100  0.82048100  1.0
  O  O67  1  0.83404900  0.24289100  0.82048100  1.0
  O  O68  1  0.07068600  0.39024300  0.83907800  1.0
  O  O69  1  0.92931400  0.89024300  0.83907800  1.0
  O  O70  1  0.35473800  0.32833500  0.91887500  1.0
  O  O71  1  0.64526200  0.82833500  0.91887500  1.0
  O  O72  1  0.45027900  0.63724500  0.93943100  1.0
  O  O73  1  0.54972100  0.13724500  0.93943100  1.0
  O  O74  1  0.13730400  0.92771500  0.96872100  1.0
  O  O75  1  0.86269600  0.42771500  0.96872100  1.0

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