Ni2(SO4)3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-778234 · Space group: Pbca (#61)
Basic Information
Formula
Ni2(SO4)3
MP-ID
mp-778234
Elements
3
Sites
136
Density
3.0671
g/cm³
Volume
1,756.66
ų
Cell a
8.5413
Å
Cell b
8.6665
Å
Cell c
23.7313
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbca
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.45 | 11.8657 | 5.6 | (0,0,2) |
| 14.93 | 5.9328 | 5.6 | (0,0,4) |
| 15.03 | 5.8928 | 60.8 | (1,1,1) |
| 16.37 | 5.4134 | 23.2 | (1,1,2) |
| 18.21 | 4.8727 | 3.6 | (1,0,4) |
| 18.40 | 4.8223 | 15.2 | (1,1,3) |
| 20.50 | 4.3333 | 3.4 | (0,2,0) |
| 20.80 | 4.2706 | 30.9 | (2,0,0) |
| 20.84 | 4.2628 | 30.6 | (0,2,1) |
| 20.91 | 4.2474 | 100.0 | (1,1,4) |
| 21.84 | 4.0703 | 2.7 | (0,2,2) |
| 23.22 | 3.8308 | 21.0 | (2,1,0) |
| 23.32 | 3.8141 | 26.4 | (1,2,1) |
| 23.52 | 3.7818 | 59.0 | (2,1,1) |
| 24.22 | 3.6744 | 12.5 | (1,2,2) |
| 24.42 | 3.6455 | 34.7 | (2,1,2) |
| 24.81 | 3.5891 | 89.4 | (1,0,6) |
| 25.66 | 3.4722 | 26.8 | (1,2,3) |
| 25.70 | 3.4660 | 7.0 | (2,0,4) |
| 26.89 | 3.3160 | 8.4 | (1,1,6) |
| 27.55 | 3.2381 | 56.7 | (1,2,4) |
| 27.72 | 3.2182 | 2.1 | (2,1,4) |
| 27.88 | 3.2001 | 15.8 | (0,2,5) |
| 29.36 | 3.0417 | 4.6 | (2,2,0) |
Energy Properties
Formation Energy/atom
-1.50458
eV/atom
Energy/atom
-6.40741
eV/atom
Energy above Hull
0.0754
eV/atom
Uncorrected Energy
-5.6235
eV/atom
Volume/atom
12.92
ų
c/a Ratio
2.7784
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
32.4709
μB
Mag. Ordering
FiM
Mag. Sites
24
Magnetization/Volume
0.018480
μB/ų
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
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.558
Family
O-rich Multi-Component
Matrix Element
O · 0.706
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-778234
Reference Citation
The crystal structure and related material properties of Ni2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-778234, 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
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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 8.54126939
_cell_length_b 8.66649285
_cell_length_c 23.73132549
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni2(SO4)3
_chemical_formula_sum 'Ni16 S24 O96'
_cell_volume 1756.66034938
_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 0.00154653 0.39860471 0.06104966 1.0
Ni Ni1 1 0.00154653 0.10139529 0.56104966 1.0
Ni Ni2 1 0.99412322 0.79852295 0.18161637 1.0
Ni Ni3 1 0.99412322 0.70147705 0.68161637 1.0
Ni Ni4 1 0.50587678 0.29852295 0.18161637 1.0
Ni Ni5 1 0.50587678 0.20147705 0.68161637 1.0
Ni Ni6 1 0.49845347 0.60139529 0.56104966 1.0
Ni Ni7 1 0.49845347 0.89860471 0.06104966 1.0
Ni Ni8 1 0.50154653 0.39860471 0.43895034 1.0
Ni Ni9 1 0.50154653 0.10139529 0.93895034 1.0
Ni Ni10 1 0.49412322 0.70147705 0.81838363 1.0
Ni Ni11 1 0.49412322 0.79852295 0.31838363 1.0
Ni Ni12 1 0.00587678 0.29852295 0.31838363 1.0
Ni Ni13 1 0.00587678 0.20147705 0.81838363 1.0
Ni Ni14 1 0.99845347 0.89860471 0.43895034 1.0
Ni Ni15 1 0.99845347 0.60139529 0.93895034 1.0
S S16 1 0.14234056 0.94823344 0.29974295 1.0
S S17 1 0.14234056 0.55176656 0.79974295 1.0
S S18 1 0.14542763 0.25525994 0.44676282 1.0
S S19 1 0.14542763 0.24474006 0.94676282 1.0
S S20 1 0.20100592 0.09206466 0.11736884 1.0
S S21 1 0.20100592 0.40793534 0.61736884 1.0
S S22 1 0.29899408 0.59206466 0.11736884 1.0
S S23 1 0.29899408 0.90793534 0.61736884 1.0
S S24 1 0.35457237 0.74474006 0.94676282 1.0
S S25 1 0.35457237 0.75525994 0.44676282 1.0
S S26 1 0.35765944 0.44823344 0.29974295 1.0
S S27 1 0.35765944 0.05176656 0.79974295 1.0
S S28 1 0.64234056 0.55176656 0.70025705 1.0
S S29 1 0.64234056 0.94823344 0.20025705 1.0
S S30 1 0.64542763 0.25525994 0.05323718 1.0
S S31 1 0.64542763 0.24474006 0.55323718 1.0
S S32 1 0.70100592 0.09206466 0.38263116 1.0
S S33 1 0.70100592 0.40793534 0.88263116 1.0
S S34 1 0.79899408 0.59206466 0.38263116 1.0
S S35 1 0.79899408 0.90793534 0.88263116 1.0
S S36 1 0.85457237 0.75525994 0.05323718 1.0
S S37 1 0.85457237 0.74474006 0.55323718 1.0
S S38 1 0.85765944 0.44823344 0.20025705 1.0
S S39 1 0.85765944 0.05176656 0.70025705 1.0
O O40 1 0.05568539 0.39090128 0.46337154 1.0
O O41 1 0.05568539 0.10909872 0.96337154 1.0
O O42 1 0.08796085 0.10093564 0.28042232 1.0
O O43 1 0.08796085 0.39906436 0.78042232 1.0
O O44 1 0.08143252 0.11031063 0.47501084 1.0
O O45 1 0.08143252 0.38968937 0.97501084 1.0
O O46 1 0.08488818 0.91001417 0.35669978 1.0
O O47 1 0.08488818 0.58998583 0.85669978 1.0
O O48 1 0.09624145 0.18795274 0.08191258 1.0
O O49 1 0.09624145 0.31204726 0.58191258 1.0
O O50 1 0.08795664 0.82512900 0.26055216 1.0
O O51 1 0.08795664 0.67487100 0.76055216 1.0
O O52 1 0.10070622 0.00156753 0.15623240 1.0
O O53 1 0.10070622 0.49843247 0.65623240 1.0
O O54 1 0.13864272 0.22912412 0.38519523 1.0
O O55 1 0.13864272 0.27087588 0.88519523 1.0
O O56 1 0.18288532 0.44828499 0.29777218 1.0
O O57 1 0.18288532 0.05171501 0.79777218 1.0
O O58 1 0.19275120 0.68766909 0.15133391 1.0
O O59 1 0.19275120 0.81233091 0.65133391 1.0
O O60 1 0.18907700 0.72811925 0.96527420 1.0
O O61 1 0.18907700 0.77188075 0.46527420 1.0
O O62 1 0.21385823 0.01197181 0.57845627 1.0
O O63 1 0.21385823 0.48802819 0.07845627 1.0
O O64 1 0.28614177 0.51197181 0.57845627 1.0
O O65 1 0.28614177 0.98802819 0.07845627 1.0
O O66 1 0.31092300 0.22811925 0.96527420 1.0
O O67 1 0.31092300 0.27188075 0.46527420 1.0
O O68 1 0.30724880 0.18766909 0.15133391 1.0
O O69 1 0.30724880 0.31233091 0.65133391 1.0
O O70 1 0.31711468 0.94828499 0.29777218 1.0
O O71 1 0.31711468 0.55171501 0.79777218 1.0
O O72 1 0.36135728 0.72912412 0.38519523 1.0
O O73 1 0.36135728 0.77087588 0.88519523 1.0
O O74 1 0.39929378 0.99843247 0.65623240 1.0
O O75 1 0.39929378 0.50156753 0.15623240 1.0
O O76 1 0.41204336 0.32512900 0.26055216 1.0
O O77 1 0.41204336 0.17487100 0.76055216 1.0
O O78 1 0.40375855 0.68795274 0.08191258 1.0
O O79 1 0.40375855 0.81204726 0.58191258 1.0
O O80 1 0.41511182 0.08998583 0.85669978 1.0
O O81 1 0.41511182 0.41001417 0.35669978 1.0
O O82 1 0.41856748 0.88968937 0.97501084 1.0
O O83 1 0.41856748 0.61031063 0.47501084 1.0
O O84 1 0.41203915 0.60093564 0.28042232 1.0
O O85 1 0.41203915 0.89906436 0.78042232 1.0
O O86 1 0.44431461 0.60909872 0.96337154 1.0
O O87 1 0.44431461 0.89090128 0.46337154 1.0
O O88 1 0.55568539 0.39090128 0.03662846 1.0
O O89 1 0.55568539 0.10909872 0.53662846 1.0
O O90 1 0.58796085 0.10093564 0.21957768 1.0
O O91 1 0.58796085 0.39906436 0.71957768 1.0
O O92 1 0.58143252 0.11031063 0.02498916 1.0
O O93 1 0.58143252 0.38968937 0.52498916 1.0
O O94 1 0.58488818 0.58998583 0.64330022 1.0
O O95 1 0.58488818 0.91001417 0.14330022 1.0
O O96 1 0.59624145 0.18795274 0.41808742 1.0
O O97 1 0.59624145 0.31204726 0.91808742 1.0
O O98 1 0.58795664 0.82512900 0.23944784 1.0
O O99 1 0.58795664 0.67487100 0.73944784 1.0
O O100 1 0.60070622 0.00156753 0.34376760 1.0
O O101 1 0.60070622 0.49843247 0.84376760 1.0
O O102 1 0.63864272 0.22912412 0.11480477 1.0
O O103 1 0.63864272 0.27087588 0.61480477 1.0
O O104 1 0.68288532 0.44828499 0.20222782 1.0
O O105 1 0.68288532 0.05171501 0.70222782 1.0
O O106 1 0.69275120 0.68766909 0.34866609 1.0
O O107 1 0.69275120 0.81233091 0.84866609 1.0
O O108 1 0.68907700 0.77188075 0.03472580 1.0
O O109 1 0.68907700 0.72811925 0.53472580 1.0
O O110 1 0.71385823 0.48802819 0.42154373 1.0
O O111 1 0.71385823 0.01197181 0.92154373 1.0
O O112 1 0.78614177 0.98802819 0.42154373 1.0
O O113 1 0.78614177 0.51197181 0.92154373 1.0
O O114 1 0.81092300 0.27188075 0.03472580 1.0
O O115 1 0.81092300 0.22811925 0.53472580 1.0
O O116 1 0.80724880 0.18766909 0.34866609 1.0
O O117 1 0.80724880 0.31233091 0.84866609 1.0
O O118 1 0.81711468 0.55171501 0.70222782 1.0
O O119 1 0.81711468 0.94828499 0.20222782 1.0
O O120 1 0.86135728 0.72912412 0.11480477 1.0
O O121 1 0.86135728 0.77087588 0.61480477 1.0
O O122 1 0.89929378 0.50156753 0.34376760 1.0
O O123 1 0.89929378 0.99843247 0.84376760 1.0
O O124 1 0.91204336 0.32512900 0.23944784 1.0
O O125 1 0.91204336 0.17487100 0.73944784 1.0
O O126 1 0.90375855 0.68795274 0.41808742 1.0
O O127 1 0.90375855 0.81204726 0.91808742 1.0
O O128 1 0.91511182 0.41001417 0.14330022 1.0
O O129 1 0.91511182 0.08998583 0.64330022 1.0
O O130 1 0.91856748 0.61031063 0.02498916 1.0
O O131 1 0.91856748 0.88968937 0.52498916 1.0
O O132 1 0.91203915 0.60093564 0.21957768 1.0
O O133 1 0.91203915 0.89906436 0.71957768 1.0
O O134 1 0.94431461 0.60909872 0.53662846 1.0
O O135 1 0.94431461 0.89090128 0.03662846 1.0
