Li2Cu2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-769636 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Li2Cu2(SO4)3

MP-ID

mp-769636

Elements

Sites

Density

3.0228

g/cm³

Volume

943.01

Å³

Cell a

8.5878

Cell b

8.5930

Cell c

12.7789

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

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
13.86	6.3894	14.3	(0,0,2)
16.16	5.4861	18.1	(1,1,1)
20.17	4.4024	100.0	(1,1,2)
20.67	4.2965	18.7	(0,2,0)
20.69	4.2939	19.5	(2,0,0)
21.82	4.0725	5.3	(0,2,1)
23.16	3.8410	33.2	(2,1,0)
23.31	3.8160	71.3	(1,0,3)
24.19	3.6797	27.0	(1,2,1)
24.20	3.6785	29.9	(2,1,1)
24.99	3.5639	2.9	(2,0,2)
25.54	3.4876	10.0	(1,1,3)
27.08	3.2929	39.3	(1,2,2)
27.09	3.2920	2.2	(2,1,2)
27.93	3.1947	23.8	(0,0,4)
29.41	3.0372	34.4	(2,2,0)
30.25	2.9549	16.1	(2,2,1)
31.35	2.8531	4.4	(1,2,3)
31.36	2.8526	5.4	(2,1,3)
31.64	2.8275	23.4	(1,1,4)
32.04	2.7934	8.6	(3,0,1)
32.65	2.7430	10.4	(2,2,2)
33.72	2.6578	36.0	(1,3,1)
35.00	2.5637	14.8	(0,2,4)

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Energy Properties

Formation Energy/atom

-1.77156

eV/atom

Energy/atom

-6.18230

eV/atom

Energy above Hull

0.0331

eV/atom

Uncorrected Energy

-5.7484

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

1.4880

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008490

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

0.2331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.859%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8327

smaller = more stable mixing

VEC

4.737

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.792

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacesbc aaaedufm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-769636

Reference Citation

The crystal structure and related material properties of Li2Cu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-769636, 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_Li2Cu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58778500
_cell_length_b   8.59295700
_cell_length_c   12.77888200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu2(SO4)3
_chemical_formula_sum   'Li8 Cu8 S12 O48'
_cell_volume   943.01078899
_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  0.22249600  0.27626800  0.18591300  1.0
  Li  Li1  1  0.77750400  0.77626800  0.18591300  1.0
  Li  Li2  1  0.27750400  0.77626800  0.31408700  1.0
  Li  Li3  1  0.72249600  0.27626800  0.31408700  1.0
  Li  Li4  1  0.27750400  0.72373200  0.68591300  1.0
  Li  Li5  1  0.72249600  0.22373200  0.68591300  1.0
  Li  Li6  1  0.22249600  0.22373200  0.81408700  1.0
  Li  Li7  1  0.77750400  0.72373200  0.81408700  1.0
  Cu  Cu8  1  0.25010400  0.96082600  0.10741900  1.0
  Cu  Cu9  1  0.74989600  0.46082600  0.10741900  1.0
  Cu  Cu10  1  0.75010400  0.96082600  0.39258100  1.0
  Cu  Cu11  1  0.24989600  0.46082600  0.39258100  1.0
  Cu  Cu12  1  0.24989600  0.03917400  0.60741900  1.0
  Cu  Cu13  1  0.75010400  0.53917400  0.60741900  1.0
  Cu  Cu14  1  0.25010400  0.53917400  0.89258100  1.0
  Cu  Cu15  1  0.74989600  0.03917400  0.89258100  1.0
  S  S16  1  0.45693700  0.25000000  0.00000000  1.0
  S  S17  1  0.54306300  0.75000000  0.00000000  1.0
  S  S18  1  0.10019700  0.60795400  0.14357500  1.0
  S  S19  1  0.89980300  0.10795400  0.14357500  1.0
  S  S20  1  0.39980300  0.10795400  0.35642500  1.0
  S  S21  1  0.60019700  0.60795400  0.35642500  1.0
  S  S22  1  0.04306300  0.75000000  0.50000000  1.0
  S  S23  1  0.95693700  0.25000000  0.50000000  1.0
  S  S24  1  0.39980300  0.39204600  0.64357500  1.0
  S  S25  1  0.60019700  0.89204600  0.64357500  1.0
  S  S26  1  0.10019700  0.89204600  0.85642500  1.0
  S  S27  1  0.89980300  0.39204600  0.85642500  1.0
  O  O28  1  0.13382000  0.57878000  0.03345100  1.0
  O  O29  1  0.86618000  0.07878000  0.03345100  1.0
  O  O30  1  0.54792200  0.36518800  0.05886600  1.0
  O  O31  1  0.45207800  0.86518800  0.05886600  1.0
  O  O32  1  0.35405600  0.17198100  0.07967300  1.0
  O  O33  1  0.64594400  0.67198100  0.07967300  1.0
  O  O34  1  0.07286900  0.11355800  0.16053300  1.0
  O  O35  1  0.92713100  0.61355800  0.16053300  1.0
  O  O36  1  0.16475900  0.76256200  0.17910800  1.0
  O  O37  1  0.83524100  0.26256200  0.17910800  1.0
  O  O38  1  0.83286700  0.98575600  0.21200700  1.0
  O  O39  1  0.16713300  0.48575600  0.21200700  1.0
  O  O40  1  0.33286700  0.98575600  0.28799300  1.0
  O  O41  1  0.66713300  0.48575600  0.28799300  1.0
  O  O42  1  0.66475900  0.76256200  0.32089200  1.0
  O  O43  1  0.33524100  0.26256200  0.32089200  1.0
  O  O44  1  0.42713100  0.61355800  0.33946700  1.0
  O  O45  1  0.57286900  0.11355800  0.33946700  1.0
  O  O46  1  0.14594400  0.67198100  0.42032700  1.0
  O  O47  1  0.85405600  0.17198100  0.42032700  1.0
  O  O48  1  0.04792200  0.36518800  0.44113400  1.0
  O  O49  1  0.95207800  0.86518800  0.44113400  1.0
  O  O50  1  0.63382000  0.57878000  0.46654900  1.0
  O  O51  1  0.36618000  0.07878000  0.46654900  1.0
  O  O52  1  0.36618000  0.42122000  0.53345100  1.0
  O  O53  1  0.63382000  0.92122000  0.53345100  1.0
  O  O54  1  0.04792200  0.13481200  0.55886600  1.0
  O  O55  1  0.95207800  0.63481200  0.55886600  1.0
  O  O56  1  0.14594400  0.82801900  0.57967300  1.0
  O  O57  1  0.85405600  0.32801900  0.57967300  1.0
  O  O58  1  0.42713100  0.88644200  0.66053300  1.0
  O  O59  1  0.57286900  0.38644200  0.66053300  1.0
  O  O60  1  0.33524100  0.23743800  0.67910800  1.0
  O  O61  1  0.66475900  0.73743800  0.67910800  1.0
  O  O62  1  0.33286700  0.51424400  0.71200700  1.0
  O  O63  1  0.66713300  0.01424400  0.71200700  1.0
  O  O64  1  0.16713300  0.01424400  0.78799300  1.0
  O  O65  1  0.83286700  0.51424400  0.78799300  1.0
  O  O66  1  0.16475900  0.73743800  0.82089200  1.0
  O  O67  1  0.83524100  0.23743800  0.82089200  1.0
  O  O68  1  0.07286900  0.38644200  0.83946700  1.0
  O  O69  1  0.92713100  0.88644200  0.83946700  1.0
  O  O70  1  0.35405600  0.32801900  0.92032700  1.0
  O  O71  1  0.64594400  0.82801900  0.92032700  1.0
  O  O72  1  0.45207800  0.63481200  0.94113400  1.0
  O  O73  1  0.54792200  0.13481200  0.94113400  1.0
  O  O74  1  0.13382000  0.92122000  0.96654900  1.0
  O  O75  1  0.86618000  0.42122000  0.96654900  1.0

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