Ni2(SO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-779766 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ni2(SO4)3

MP-ID

mp-779766

Elements

Sites

Density

3.0848

g/cm³

Volume

873.27

Å³

Cell a

8.7186

Cell b

8.3965

Cell c

14.4921

α Angle

55.40

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
14.85	5.9646	17.5	(0,0,2)
16.37	5.4161	21.0	(1,1,0)
16.50	5.3722	17.8	(1,1,2)
20.37	4.3593	54.4	(2,0,0)
20.81	4.2683	88.0	(1,1,-1)
21.03	4.2253	88.1	(1,1,3)
21.16	4.1978	25.9	(0,2,2)
21.71	4.0945	24.9	(2,0,1)
23.52	3.7823	73.2	(1,2,2)
24.14	3.6871	22.8	(2,1,0)
24.23	3.6732	23.8	(2,1,2)
24.60	3.6186	19.8	(1,2,1)
24.64	3.6134	47.7	(0,1,-2)
24.78	3.5923	21.6	(1,2,3)
24.91	3.5743	53.2	(0,1,4)
25.31	3.5195	8.2	(2,0,2)
25.78	3.4558	1.1	(0,2,0)
26.13	3.4104	1.0	(0,2,4)
26.71	3.3380	37.0	(1,1,-2)
26.96	3.3072	16.5	(1,1,4)
27.40	3.2555	28.5	(2,1,-1)
27.56	3.2363	31.8	(2,1,3)
29.54	3.0238	100.0	(2,2,2)
29.96	2.9823	35.3	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.55707

eV/atom

Energy/atom

-6.45989

eV/atom

Energy above Hull

0.0229

eV/atom

Uncorrected Energy

-5.6760

eV/atom

Volume/atom

12.84

Å³

c/a Ratio

1.6622

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9946

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

0.8329

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5439

smaller = more stable mixing

VEC

5.059

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.491

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.593

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (1)

aaacxpcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779766

Reference Citation

The crystal structure and related material properties of Ni2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-779766, 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_Ni2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71855100
_cell_length_b   8.39650400
_cell_length_c   14.49210996
_cell_angle_alpha   55.40087892
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2(SO4)3
_chemical_formula_sum   'Ni8 S12 O48'
_cell_volume   873.27457980
_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
  Ni  Ni0  1  0.97247800  0.36146800  0.88595900  1.0
  Ni  Ni1  1  0.47247800  0.63853200  0.61404100  1.0
  Ni  Ni2  1  0.02997000  0.86930500  0.38348900  1.0
  Ni  Ni3  1  0.52997000  0.13069500  0.11651100  1.0
  Ni  Ni4  1  0.47003000  0.86930500  0.88348900  1.0
  Ni  Ni5  1  0.97003000  0.13069500  0.61651100  1.0
  Ni  Ni6  1  0.52752200  0.36146800  0.38595900  1.0
  Ni  Ni7  1  0.02752200  0.63853200  0.11404100  1.0
  S  S8  1  0.75217500  0.55115000  0.49283500  1.0
  S  S9  1  0.61627000  0.25716900  0.84986200  1.0
  S  S10  1  0.88918700  0.96378500  0.14659300  1.0
  S  S11  1  0.11627000  0.74283100  0.65013800  1.0
  S  S12  1  0.38918700  0.03621500  0.35340700  1.0
  S  S13  1  0.25217500  0.44885000  0.00716500  1.0
  S  S14  1  0.74782500  0.55115000  0.99283500  1.0
  S  S15  1  0.61081300  0.96378500  0.64659300  1.0
  S  S16  1  0.88373000  0.25716900  0.34986200  1.0
  S  S17  1  0.11081300  0.03621500  0.85340700  1.0
  S  S18  1  0.38373000  0.74283100  0.15013800  1.0
  S  S19  1  0.24782500  0.44885000  0.50716500  1.0
  O  O20  1  0.13120900  0.60139700  0.45014900  1.0
  O  O21  1  0.11637100  0.15454800  0.90036900  1.0
  O  O22  1  0.32189900  0.45314700  0.59834300  1.0
  O  O23  1  0.42651800  0.86559300  0.18947700  1.0
  O  O24  1  0.63422300  0.50969600  0.57766200  1.0
  O  O25  1  0.78414500  0.29801300  0.82695800  1.0
  O  O26  1  0.58191500  0.16494100  0.96795500  1.0
  O  O27  1  0.99788100  0.87926700  0.24109200  1.0
  O  O28  1  0.73346700  0.97317400  0.18376600  1.0
  O  O29  1  0.81898500  0.74503500  0.44396900  1.0
  O  O30  1  0.53671300  0.44737300  0.78025400  1.0
  O  O31  1  0.03671300  0.55262700  0.71974600  1.0
  O  O32  1  0.93676700  0.16462400  0.05642300  1.0
  O  O33  1  0.43676700  0.83537600  0.44357700  1.0
  O  O34  1  0.31898500  0.25496500  0.05603100  1.0
  O  O35  1  0.23346700  0.02682600  0.31623400  1.0
  O  O36  1  0.08191500  0.83505900  0.53204500  1.0
  O  O37  1  0.49788100  0.12073300  0.25890800  1.0
  O  O38  1  0.28414500  0.70198700  0.67304200  1.0
  O  O39  1  0.13422300  0.49030400  0.92233800  1.0
  O  O40  1  0.82189900  0.54685300  0.90165700  1.0
  O  O41  1  0.61637100  0.84545200  0.59963100  1.0
  O  O42  1  0.92651800  0.13440700  0.31052300  1.0
  O  O43  1  0.63120900  0.39860300  0.04985100  1.0
  O  O44  1  0.36879100  0.60139700  0.95014900  1.0
  O  O45  1  0.07348200  0.86559300  0.68947700  1.0
  O  O46  1  0.38362900  0.15454800  0.40036900  1.0
  O  O47  1  0.17810100  0.45314700  0.09834300  1.0
  O  O48  1  0.86577700  0.50969600  0.07766200  1.0
  O  O49  1  0.71585500  0.29801300  0.32695800  1.0
  O  O50  1  0.50211900  0.87926700  0.74109200  1.0
  O  O51  1  0.91808500  0.16494100  0.46795500  1.0
  O  O52  1  0.76653300  0.97317400  0.68376600  1.0
  O  O53  1  0.68101500  0.74503500  0.94396900  1.0
  O  O54  1  0.56323300  0.16462400  0.55642300  1.0
  O  O55  1  0.06323300  0.83537600  0.94357700  1.0
  O  O56  1  0.96328700  0.44737300  0.28025400  1.0
  O  O57  1  0.46328700  0.55262700  0.21974600  1.0
  O  O58  1  0.18101500  0.25496500  0.55603100  1.0
  O  O59  1  0.26653300  0.02682600  0.81623400  1.0
  O  O60  1  0.00211900  0.12073300  0.75890800  1.0
  O  O61  1  0.41808500  0.83505900  0.03204500  1.0
  O  O62  1  0.21585500  0.70198700  0.17304200  1.0
  O  O63  1  0.36577700  0.49030400  0.42233800  1.0
  O  O64  1  0.57348200  0.13440700  0.81052300  1.0
  O  O65  1  0.67810100  0.54685300  0.40165700  1.0
  O  O66  1  0.88362900  0.84545200  0.09963100  1.0
  O  O67  1  0.86879100  0.39860300  0.54985100  1.0

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