Li3Cu2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-777767 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Li3Cu2(SO4)3

MP-ID

mp-777767

Elements

Sites

Density

3.0433

g/cm³

Volume

951.83

Å³

Cell a

8.6773

Cell b

12.3916

Cell c

8.8644

α Angle

90.00

β Angle

90.00

γ Angle

93.01

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
12.16	7.2800	2.3	(1,-1,0)
12.28	7.2062	3.8	(0,1,1)
12.78	6.9290	6.6	(1,1,0)
14.29	6.1965	1.3	(1,0,1)
14.32	6.1872	29.9	(0,2,0)
15.75	5.6259	33.0	(1,-1,1)
16.24	5.4591	6.6	(1,1,1)
17.48	5.0736	2.4	(0,2,1)
19.89	4.4629	69.5	(1,-2,1)
20.03	4.4322	43.2	(0,0,2)
20.50	4.3326	37.7	(2,0,0)
20.66	4.2983	43.2	(1,2,1)
21.29	4.1726	15.7	(0,1,2)
22.85	3.8926	100.0	(2,0,1)
23.39	3.8027	49.2	(1,-3,0)
23.50	3.7858	20.8	(1,-1,2)
23.63	3.7644	10.9	(2,-1,1)
23.83	3.7337	14.8	(1,1,2)
24.29	3.6640	13.5	(2,1,1)
24.38	3.6507	32.3	(1,3,0)
24.45	3.6400	2.2	(2,-2,0)
25.49	3.4947	31.8	(1,-3,1)
26.40	3.3756	22.5	(1,3,1)
26.50	3.3637	32.2	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.85585

eV/atom

Energy/atom

-6.14149

eV/atom

Energy above Hull

0.0367

eV/atom

Uncorrected Energy

-5.7293

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

1.0216

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004200

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 (1)

aaaebgtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777767

Reference Citation

The crystal structure and related material properties of Li3Cu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-777767, 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   8.67725018
_cell_length_b   12.39155543
_cell_length_c   8.86443300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.01163231
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu2(SO4)3
_chemical_formula_sum   'Li12 Cu8 S12 O48'
_cell_volume   951.82844900
_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  0.08560600  0.68999900  0.07356600  1.0
  Li  Li1  1  0.04478700  0.34615100  0.51493100  1.0
  Li  Li2  1  0.18094100  0.17344200  0.77611200  1.0
  Li  Li3  1  0.31905900  0.32655800  0.27611200  1.0
  Li  Li4  1  0.41439400  0.81000100  0.57356600  1.0
  Li  Li5  1  0.45521300  0.15384900  0.01493100  1.0
  Li  Li6  1  0.54478700  0.84615100  0.98506900  1.0
  Li  Li7  1  0.58560600  0.18999900  0.42643400  1.0
  Li  Li8  1  0.68094100  0.67344200  0.72388800  1.0
  Li  Li9  1  0.81905900  0.82655800  0.22388800  1.0
  Li  Li10  1  0.95521300  0.65384900  0.48506900  1.0
  Li  Li11  1  0.91439400  0.31000100  0.92643400  1.0
  Cu  Cu12  1  0.23054300  0.91402100  0.03894400  1.0
  Cu  Cu13  1  0.26945700  0.58597900  0.53894400  1.0
  Cu  Cu14  1  0.25452700  0.39811800  0.95639800  1.0
  Cu  Cu15  1  0.24547300  0.10188200  0.45639800  1.0
  Cu  Cu16  1  0.75452700  0.89811800  0.54360200  1.0
  Cu  Cu17  1  0.74547300  0.60188200  0.04360200  1.0
  Cu  Cu18  1  0.73054300  0.41402100  0.46105600  1.0
  Cu  Cu19  1  0.76945700  0.08597900  0.96105600  1.0
  S  S20  1  0.06536400  0.49473000  0.25380000  1.0
  S  S21  1  0.11662300  0.85132200  0.36977200  1.0
  S  S22  1  0.12013700  0.16025400  0.10479000  1.0
  S  S23  1  0.38337700  0.64867800  0.86977200  1.0
  S  S24  1  0.37986300  0.33974600  0.60479000  1.0
  S  S25  1  0.43463600  0.00527000  0.75380000  1.0
  S  S26  1  0.56536400  0.99473000  0.24620000  1.0
  S  S27  1  0.62013700  0.66025400  0.39521000  1.0
  S  S28  1  0.61662300  0.35132200  0.13022800  1.0
  S  S29  1  0.87986300  0.83974600  0.89521000  1.0
  S  S30  1  0.88337700  0.14867800  0.63022800  1.0
  S  S31  1  0.93463600  0.50527000  0.74620000  1.0
  O  O32  1  0.01909900  0.44566800  0.86188800  1.0
  O  O33  1  0.03182700  0.89689800  0.88893500  1.0
  O  O34  1  0.03416500  0.59249800  0.67614600  1.0
  O  O35  1  0.04242400  0.19653900  0.59139200  1.0
  O  O36  1  0.11516000  0.57785100  0.37094900  1.0
  O  O37  1  0.13324600  0.82612300  0.20281200  1.0
  O  O38  1  0.12219100  0.96896900  0.39033900  1.0
  O  O39  1  0.11543000  0.25393600  0.99339600  1.0
  O  O40  1  0.17026900  0.20123000  0.25582800  1.0
  O  O41  1  0.20586900  0.44769300  0.18840900  1.0
  O  O42  1  0.23188500  0.79714400  0.45981600  1.0
  O  O43  1  0.26811500  0.70285600  0.95981600  1.0
  O  O44  1  0.24139400  0.08986600  0.04221800  1.0
  O  O45  1  0.25860600  0.41013400  0.54221800  1.0
  O  O46  1  0.29413100  0.05230700  0.68840900  1.0
  O  O47  1  0.32973100  0.29877000  0.75582800  1.0
  O  O48  1  0.37780900  0.53103100  0.89033900  1.0
  O  O49  1  0.38457000  0.24606400  0.49339600  1.0
  O  O50  1  0.36675400  0.67387700  0.70281200  1.0
  O  O51  1  0.38484000  0.92214900  0.87094900  1.0
  O  O52  1  0.46583500  0.90750200  0.17614600  1.0
  O  O53  1  0.46817300  0.60310200  0.38893500  1.0
  O  O54  1  0.45757600  0.30346100  0.09139200  1.0
  O  O55  1  0.48090100  0.05433200  0.36188800  1.0
  O  O56  1  0.51909900  0.94566800  0.63811200  1.0
  O  O57  1  0.54242400  0.69653900  0.90860800  1.0
  O  O58  1  0.53182700  0.39689800  0.61106500  1.0
  O  O59  1  0.53416500  0.09249800  0.82385400  1.0
  O  O60  1  0.61516000  0.07785100  0.12905100  1.0
  O  O61  1  0.63324600  0.32612300  0.29718800  1.0
  O  O62  1  0.61543000  0.75393600  0.50660400  1.0
  O  O63  1  0.62219100  0.46896900  0.10966100  1.0
  O  O64  1  0.67026900  0.70123000  0.24417200  1.0
  O  O65  1  0.70586900  0.94769300  0.31159100  1.0
  O  O66  1  0.74139400  0.58986600  0.45778200  1.0
  O  O67  1  0.75860600  0.91013400  0.95778200  1.0
  O  O68  1  0.73188500  0.29714400  0.04018400  1.0
  O  O69  1  0.76811500  0.20285600  0.54018400  1.0
  O  O70  1  0.79413100  0.55230700  0.81159100  1.0
  O  O71  1  0.82973100  0.79877000  0.74417200  1.0
  O  O72  1  0.88457000  0.74606400  0.00660400  1.0
  O  O73  1  0.87780900  0.03103100  0.60966100  1.0
  O  O74  1  0.86675400  0.17387700  0.79718800  1.0
  O  O75  1  0.88484000  0.42214900  0.62905100  1.0
  O  O76  1  0.95757600  0.80346100  0.40860800  1.0
  O  O77  1  0.96583500  0.40750200  0.32385400  1.0
  O  O78  1  0.96817300  0.10310200  0.11106500  1.0
  O  O79  1  0.98090100  0.55433200  0.13811200  1.0

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