Cu2(SO4)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-768512 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Cu2(SO4)3

MP-ID

mp-768512

Elements

Sites

Density

3.2909

g/cm³

Volume

838.18

Å³

Cell a

8.6041

Cell b

8.3238

Cell c

14.2200

α Angle

55.39

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
13.18	6.7157	2.4	(0,1,2)
15.14	5.8516	19.5	(0,0,2)
16.54	5.3594	25.6	(1,1,0)
16.75	5.2940	19.0	(1,1,2)
20.65	4.3021	50.6	(2,0,0)
21.08	4.2150	90.3	(1,1,-1)
21.35	4.1610	32.2	(0,2,2)
21.40	4.1517	87.7	(1,1,3)
22.01	4.0379	17.8	(2,0,1)
23.75	3.7460	68.4	(1,2,2)
24.43	3.6433	19.1	(2,1,0)
24.57	3.6225	17.4	(2,1,2)
24.82	3.5875	15.8	(1,2,1)
25.00	3.5612	40.7	(0,1,-2)
25.10	3.5482	22.0	(1,2,3)
25.42	3.5040	40.8	(0,1,4)
25.70	3.4661	4.6	(2,0,2)
27.10	3.2905	33.7	(1,1,-2)
27.48	3.2452	16.0	(1,1,4)
27.76	3.2140	24.0	(2,1,-1)
28.01	3.1856	28.3	(2,1,3)
29.87	2.9909	100.0	(2,2,2)
30.55	2.9258	36.1	(0,0,4)
30.74	2.9083	7.3	(2,2,1)

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Energy Properties

Formation Energy/atom

-1.44546

eV/atom

Energy/atom

-6.15052

eV/atom

Energy above Hull

0.0170

eV/atom

Uncorrected Energy

-5.6656

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

1.6527

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9984

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019090

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

0.9765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.135%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5465

smaller = more stable mixing

VEC

5.176

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.597

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaacespr aaaecskr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768512

Reference Citation

The crystal structure and related material properties of Cu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-768512, 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_Cu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60412100
_cell_length_b   8.32382800
_cell_length_c   14.22001041
_cell_angle_alpha   55.38755097
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2(SO4)3
_chemical_formula_sum   'Cu8 S12 O48'
_cell_volume   838.17788989
_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
  Cu  Cu0  1  0.96795600  0.35949200  0.89150100  1.0
  Cu  Cu1  1  0.46795600  0.64050800  0.60849900  1.0
  Cu  Cu2  1  0.03200400  0.86727900  0.38517000  1.0
  Cu  Cu3  1  0.53200400  0.13272100  0.11483000  1.0
  Cu  Cu4  1  0.46799600  0.86727900  0.88517000  1.0
  Cu  Cu5  1  0.96799600  0.13272100  0.61483000  1.0
  Cu  Cu6  1  0.53204400  0.35949200  0.39150100  1.0
  Cu  Cu7  1  0.03204400  0.64050800  0.10849900  1.0
  S  S8  1  0.75079800  0.54887700  0.49302100  1.0
  S  S9  1  0.62180500  0.26186600  0.84884100  1.0
  S  S10  1  0.88634500  0.97137800  0.14530400  1.0
  S  S11  1  0.12180500  0.73813400  0.65115900  1.0
  S  S12  1  0.38634500  0.02862200  0.35469600  1.0
  S  S13  1  0.25079800  0.45112300  0.00697900  1.0
  S  S14  1  0.74920200  0.54887700  0.99302100  1.0
  S  S15  1  0.61365500  0.97137800  0.64530400  1.0
  S  S16  1  0.87819500  0.26186600  0.34884100  1.0
  S  S17  1  0.11365500  0.02862200  0.85469600  1.0
  S  S18  1  0.37819500  0.73813400  0.15115900  1.0
  S  S19  1  0.24920200  0.45112300  0.50697900  1.0
  O  O20  1  0.12591400  0.59849400  0.44737200  1.0
  O  O21  1  0.11716400  0.14829600  0.90119200  1.0
  O  O22  1  0.32285700  0.45125800  0.60165600  1.0
  O  O23  1  0.42310400  0.86399700  0.19014600  1.0
  O  O24  1  0.63928400  0.51212000  0.58251300  1.0
  O  O25  1  0.79307800  0.28948000  0.83134300  1.0
  O  O26  1  0.58554300  0.15756200  0.97184500  1.0
  O  O27  1  0.99746200  0.87972400  0.24258400  1.0
  O  O28  1  0.73019800  0.97630200  0.18831700  1.0
  O  O29  1  0.81738400  0.74748500  0.44034100  1.0
  O  O30  1  0.53541000  0.44843300  0.78309600  1.0
  O  O31  1  0.03541000  0.55156700  0.71690400  1.0
  O  O32  1  0.94030300  0.17436800  0.05965000  1.0
  O  O33  1  0.44030300  0.82563200  0.44035000  1.0
  O  O34  1  0.31738400  0.25251500  0.05965900  1.0
  O  O35  1  0.23019800  0.02369800  0.31168300  1.0
  O  O36  1  0.08554300  0.84243800  0.52815500  1.0
  O  O37  1  0.49746200  0.12027600  0.25741600  1.0
  O  O38  1  0.29307800  0.71052000  0.66865700  1.0
  O  O39  1  0.13928400  0.48788000  0.91748700  1.0
  O  O40  1  0.82285700  0.54874200  0.89834400  1.0
  O  O41  1  0.61716400  0.85170400  0.59880800  1.0
  O  O42  1  0.92310400  0.13600300  0.30985400  1.0
  O  O43  1  0.62591400  0.40150600  0.05262800  1.0
  O  O44  1  0.37408600  0.59849400  0.94737200  1.0
  O  O45  1  0.07689600  0.86399700  0.69014600  1.0
  O  O46  1  0.38283600  0.14829600  0.40119200  1.0
  O  O47  1  0.17714300  0.45125800  0.10165600  1.0
  O  O48  1  0.86071600  0.51212000  0.08251300  1.0
  O  O49  1  0.70692200  0.28948000  0.33134300  1.0
  O  O50  1  0.50253800  0.87972400  0.74258400  1.0
  O  O51  1  0.91445700  0.15756200  0.47184500  1.0
  O  O52  1  0.76980200  0.97630200  0.68831700  1.0
  O  O53  1  0.68261600  0.74748500  0.94034100  1.0
  O  O54  1  0.55969700  0.17436800  0.55965000  1.0
  O  O55  1  0.05969700  0.82563200  0.94035000  1.0
  O  O56  1  0.96459000  0.44843300  0.28309600  1.0
  O  O57  1  0.46459000  0.55156700  0.21690400  1.0
  O  O58  1  0.18261600  0.25251500  0.55965900  1.0
  O  O59  1  0.26980200  0.02369800  0.81168300  1.0
  O  O60  1  0.00253800  0.12027600  0.75741600  1.0
  O  O61  1  0.41445700  0.84243800  0.02815500  1.0
  O  O62  1  0.20692200  0.71052000  0.16865700  1.0
  O  O63  1  0.36071600  0.48788000  0.41748700  1.0
  O  O64  1  0.57689600  0.13600300  0.80985400  1.0
  O  O65  1  0.67714300  0.54874200  0.39834400  1.0
  O  O66  1  0.88283600  0.85170400  0.09880800  1.0
  O  O67  1  0.87408600  0.40150600  0.55262800  1.0

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