Li3Cu2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-778458 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Li3Cu2(SO4)3

MP-ID

mp-778458

Elements

Sites

Density

2.9483

g/cm³

Volume

491.25

Å³

Cell a

9.1456

Cell b

9.1456

Cell c

9.1456

α Angle

56.04

β Angle

56.04

γ Angle

56.04

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
11.52	7.6832	3.8	(1,1,1)
12.50	7.0814	1.1	(1,0,0)
14.17	6.2514	68.6	(1,1,0)
19.48	4.5560	65.0	(2,1,1)
20.67	4.2962	12.8	(1,0,-1)
23.15	3.8416	2.9	(2,2,2)
23.73	3.7498	100.0	(2,1,0)
28.56	3.1257	43.0	(2,2,0)
31.23	2.8637	95.7	(3,2,1)
32.06	2.7918	13.9	(2,0,-1)
35.52	2.5275	17.9	(3,1,0)
36.22	2.4804	32.0	(2,-1,-1)
36.44	2.4658	2.2	(3,3,1)
37.46	2.4010	1.4	(3,2,0)
38.12	2.3605	14.0	(3,0,0)
39.56	2.2780	1.4	(4,2,2)
40.99	2.2018	2.7	(4,3,3)
41.03	2.1999	9.4	(4,3,2)
42.06	2.1481	5.5	(2,0,-2)
42.26	2.1386	6.4	(4,2,1)
43.43	2.0838	7.2	(4,1,1)
43.76	2.0688	1.0	(3,1,-1)
44.60	2.0315	6.8	(3,0,-1)
45.05	2.0126	1.8	(4,3,1)

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Energy Properties

Formation Energy/atom

-1.84677

eV/atom

Energy/atom

-6.13242

eV/atom

Energy above Hull

0.0457

eV/atom

Uncorrected Energy

-5.7202

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

0.1944

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.062%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9114

smaller = more stable mixing

VEC

4.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.950

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabxcyc aaaegczf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778458

Reference Citation

The crystal structure and related material properties of Li3Cu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-778458, 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_Li3Cu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14556270
_cell_length_b   9.14556270
_cell_length_c   9.14556263
_cell_angle_alpha   56.03707382
_cell_angle_beta   56.03707382
_cell_angle_gamma   56.03707507
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu2(SO4)3
_chemical_formula_sum   'Li6 Cu4 S6 O24'
_cell_volume   491.24787015
_cell_formula_units_Z   2
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  0.72822700  0.07848400  0.34229500  1.0
  Li  Li1  1  0.65770500  0.27177300  0.92151600  1.0
  Li  Li2  1  0.92151600  0.65770500  0.27177300  1.0
  Li  Li3  1  0.07848400  0.34229500  0.72822700  1.0
  Li  Li4  1  0.34229500  0.72822700  0.07848400  1.0
  Li  Li5  1  0.27177300  0.92151600  0.65770500  1.0
  Cu  Cu6  1  0.85199800  0.85199800  0.85199800  1.0
  Cu  Cu7  1  0.65602200  0.65602200  0.65602200  1.0
  Cu  Cu8  1  0.34397800  0.34397800  0.34397800  1.0
  Cu  Cu9  1  0.14800200  0.14800200  0.14800200  1.0
  S  S10  1  0.95375300  0.25027200  0.54674200  1.0
  S  S11  1  0.45325800  0.04624700  0.74972800  1.0
  S  S12  1  0.74972800  0.45325800  0.04624700  1.0
  S  S13  1  0.25027200  0.54674200  0.95375300  1.0
  S  S14  1  0.54674200  0.95375300  0.25027200  1.0
  S  S15  1  0.04624700  0.74972800  0.45325800  1.0
  O  O16  1  0.79597200  0.44905500  0.85960400  1.0
  O  O17  1  0.85960400  0.79597200  0.44905500  1.0
  O  O18  1  0.98710300  0.19522700  0.40568000  1.0
  O  O19  1  0.85133600  0.14272200  0.74212100  1.0
  O  O20  1  0.44905500  0.85960400  0.79597200  1.0
  O  O21  1  0.85727800  0.25787900  0.14866400  1.0
  O  O22  1  0.59432000  0.01289700  0.80477300  1.0
  O  O23  1  0.84487800  0.45695400  0.50506400  1.0
  O  O24  1  0.49493600  0.15512200  0.54304600  1.0
  O  O25  1  0.80477300  0.59432000  0.01289700  1.0
  O  O26  1  0.25787900  0.14866400  0.85727800  1.0
  O  O27  1  0.54304600  0.49493600  0.15512200  1.0
  O  O28  1  0.45695400  0.50506400  0.84487800  1.0
  O  O29  1  0.74212100  0.85133600  0.14272200  1.0
  O  O30  1  0.19522700  0.40568000  0.98710300  1.0
  O  O31  1  0.50506400  0.84487800  0.45695400  1.0
  O  O32  1  0.15512200  0.54304600  0.49493600  1.0
  O  O33  1  0.40568000  0.98710300  0.19522700  1.0
  O  O34  1  0.14272200  0.74212100  0.85133600  1.0
  O  O35  1  0.55094500  0.14039600  0.20402800  1.0
  O  O36  1  0.14866400  0.85727800  0.25787900  1.0
  O  O37  1  0.01289700  0.80477300  0.59432000  1.0
  O  O38  1  0.14039600  0.20402800  0.55094500  1.0
  O  O39  1  0.20402800  0.55094500  0.14039600  1.0

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