Ni(SO4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849993 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

Ni(SO4)2

MP-ID

mp-849993

Elements

Sites

Density

3.2659

g/cm³

Volume

1,020.21

Å³

Cell a

8.7173

Cell b

8.8675

Cell c

13.1981

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

Point Group

mmm

Crystal System

Orthorhombic

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
15.76	5.6239	70.3	(1,1,1)
16.75	5.2940	100.0	(0,1,2)
19.62	4.5249	46.9	(1,1,2)
20.38	4.3586	3.1	(2,0,0)
21.47	4.1388	4.5	(2,0,1)
22.50	3.9519	7.7	(1,2,0)
23.72	3.7504	2.5	(2,1,1)
24.18	3.6802	29.2	(0,2,2)
24.48	3.6369	60.0	(2,0,2)
24.79	3.5911	1.7	(1,1,3)
26.29	3.3905	69.9	(1,2,2)
26.49	3.3649	11.5	(2,1,2)
28.72	3.1082	5.6	(2,2,0)
28.83	3.0963	59.1	(2,0,3)
28.87	3.0924	3.3	(0,1,4)
29.52	3.0255	15.6	(2,2,1)
30.40	2.9399	52.6	(1,2,3)
30.58	2.9232	34.1	(2,1,3)
32.70	2.7384	32.7	(1,3,1)
33.15	2.7028	15.3	(3,1,1)
33.21	2.6976	8.0	(0,3,2)
34.08	2.6307	2.3	(2,0,4)
34.81	2.5770	4.8	(1,3,2)
35.23	2.5473	12.8	(3,1,2)

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Energy Properties

Formation Energy/atom

-1.40510

eV/atom

Energy/atom

-6.28134

eV/atom

Energy above Hull

0.1032

eV/atom

Uncorrected Energy

-5.5507

eV/atom

Volume/atom

11.59

Å³

c/a Ratio

1.5140

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.727

Element Family

Metalloid-Nonmetal

Solute Fraction

0.273

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7595

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3149

J/mol·K

Ω Parameter

0.8519

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.045%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5099

smaller = more stable mixing

VEC

4.909

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6914

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.542

Family

O-rich Multi-Component

Matrix Element

O · 0.727

Related Tasks

Related computation task IDs (1)

aaaebbyl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849993

Reference Citation

The crystal structure and related material properties of Ni(SO4)2 were obtained from the Materials Project database (MP-ID: mp-849993, 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_Ni(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71726400
_cell_length_b   8.86744700
_cell_length_c   13.19809500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(SO4)2
_chemical_formula_sum   'Ni8 S16 O64'
_cell_volume   1020.21111360
_cell_formula_units_Z   8
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  0.89631400  0.85948700  0.12372900  1.0
  Ni  Ni1  1  0.60368600  0.85948700  0.62372900  1.0
  Ni  Ni2  1  0.39631400  0.64051300  0.12372900  1.0
  Ni  Ni3  1  0.10368600  0.64051300  0.62372900  1.0
  Ni  Ni4  1  0.89631400  0.35948700  0.37627100  1.0
  Ni  Ni5  1  0.60368600  0.35948700  0.87627100  1.0
  Ni  Ni6  1  0.39631400  0.14051300  0.37627100  1.0
  Ni  Ni7  1  0.10368600  0.14051300  0.87627100  1.0
  S  S8  1  0.56569300  0.92632800  0.22158300  1.0
  S  S9  1  0.93430700  0.92632800  0.72158300  1.0
  S  S10  1  0.31116400  0.84225600  0.48988300  1.0
  S  S11  1  0.18883600  0.84225600  0.98988300  1.0
  S  S12  1  0.81116400  0.65774400  0.48988300  1.0
  S  S13  1  0.68883600  0.65774400  0.98988300  1.0
  S  S14  1  0.06569300  0.57367200  0.22158300  1.0
  S  S15  1  0.43430700  0.57367200  0.72158300  1.0
  S  S16  1  0.56569300  0.42632800  0.27841700  1.0
  S  S17  1  0.93430700  0.42632800  0.77841700  1.0
  S  S18  1  0.31116400  0.34225600  0.01011700  1.0
  S  S19  1  0.18883600  0.34225600  0.51011700  1.0
  S  S20  1  0.81116400  0.15774400  0.01011700  1.0
  S  S21  1  0.68883600  0.15774400  0.51011700  1.0
  S  S22  1  0.43430700  0.07367200  0.77841700  1.0
  S  S23  1  0.06569300  0.07367200  0.27841700  1.0
  O  O24  1  0.29477000  0.00997800  0.47595800  1.0
  O  O25  1  0.20523000  0.00997800  0.97595800  1.0
  O  O26  1  0.00470300  0.97934800  0.35592700  1.0
  O  O27  1  0.49529700  0.97934800  0.85592700  1.0
  O  O28  1  0.53017800  0.97752600  0.32987900  1.0
  O  O29  1  0.96982200  0.97752600  0.82987900  1.0
  O  O30  1  0.73965300  0.91943300  0.22480100  1.0
  O  O31  1  0.76034700  0.91943300  0.72480100  1.0
  O  O32  1  0.27825900  0.81466400  0.08604200  1.0
  O  O33  1  0.22174100  0.81466400  0.58604200  1.0
  O  O34  1  0.02361900  0.80056500  0.01393300  1.0
  O  O35  1  0.47638100  0.80056500  0.51393300  1.0
  O  O36  1  0.99474900  0.76537400  0.72081200  1.0
  O  O37  1  0.50525100  0.76537400  0.22081200  1.0
  O  O38  1  0.26750700  0.75556000  0.40354800  1.0
  O  O39  1  0.23249300  0.75556000  0.90354800  1.0
  O  O40  1  0.76750700  0.74444000  0.40354800  1.0
  O  O41  1  0.73249300  0.74444000  0.90354800  1.0
  O  O42  1  0.00525100  0.73462600  0.22081200  1.0
  O  O43  1  0.49474900  0.73462600  0.72081200  1.0
  O  O44  1  0.97638100  0.69943500  0.51393300  1.0
  O  O45  1  0.52361900  0.69943500  0.01393300  1.0
  O  O46  1  0.77825900  0.68533600  0.08604200  1.0
  O  O47  1  0.72174100  0.68533600  0.58604200  1.0
  O  O48  1  0.23965300  0.58056700  0.22480100  1.0
  O  O49  1  0.26034700  0.58056700  0.72480100  1.0
  O  O50  1  0.46982200  0.52247400  0.82987900  1.0
  O  O51  1  0.03017800  0.52247400  0.32987900  1.0
  O  O52  1  0.50470300  0.52065200  0.35592700  1.0
  O  O53  1  0.99529700  0.52065200  0.85592700  1.0
  O  O54  1  0.79477000  0.49002200  0.47595800  1.0
  O  O55  1  0.70523000  0.49002200  0.97595800  1.0
  O  O56  1  0.29477000  0.50997800  0.02404200  1.0
  O  O57  1  0.20523000  0.50997800  0.52404200  1.0
  O  O58  1  0.49529700  0.47934800  0.64407300  1.0
  O  O59  1  0.00470300  0.47934800  0.14407300  1.0
  O  O60  1  0.53017800  0.47752600  0.17012100  1.0
  O  O61  1  0.96982200  0.47752600  0.67012100  1.0
  O  O62  1  0.73965300  0.41943300  0.27519900  1.0
  O  O63  1  0.76034700  0.41943300  0.77519900  1.0
  O  O64  1  0.27825900  0.31466400  0.41395800  1.0
  O  O65  1  0.22174100  0.31466400  0.91395800  1.0
  O  O66  1  0.47638100  0.30056500  0.98606700  1.0
  O  O67  1  0.02361900  0.30056500  0.48606700  1.0
  O  O68  1  0.50525100  0.26537400  0.27918800  1.0
  O  O69  1  0.99474900  0.26537400  0.77918800  1.0
  O  O70  1  0.26750700  0.25556000  0.09645200  1.0
  O  O71  1  0.23249300  0.25556000  0.59645200  1.0
  O  O72  1  0.76750700  0.24444000  0.09645200  1.0
  O  O73  1  0.73249300  0.24444000  0.59645200  1.0
  O  O74  1  0.49474900  0.23462600  0.77918800  1.0
  O  O75  1  0.00525100  0.23462600  0.27918800  1.0
  O  O76  1  0.52361900  0.19943500  0.48606700  1.0
  O  O77  1  0.97638100  0.19943500  0.98606700  1.0
  O  O78  1  0.77825900  0.18533600  0.41395800  1.0
  O  O79  1  0.72174100  0.18533600  0.91395800  1.0
  O  O80  1  0.26034700  0.08056700  0.77519900  1.0
  O  O81  1  0.23965300  0.08056700  0.27519900  1.0
  O  O82  1  0.46982200  0.02247400  0.67012100  1.0
  O  O83  1  0.03017800  0.02247400  0.17012100  1.0
  O  O84  1  0.99529700  0.02065200  0.64407300  1.0
  O  O85  1  0.50470300  0.02065200  0.14407300  1.0
  O  O86  1  0.79477000  0.99002200  0.02404200  1.0
  O  O87  1  0.70523000  0.99002200  0.52404200  1.0

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