LiCu2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-768757 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiCu2(SO4)3

MP-ID

mp-768757

Elements

Sites

Density

3.1725

g/cm³

Volume

884.00

Å³

Cell a

8.6572

Cell b

8.3810

Cell c

14.6120

α Angle

56.49

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
14.54	6.0919	21.0	(0,0,2)
16.30	5.4377	19.9	(1,1,0)
16.54	5.3582	33.0	(1,1,2)
17.80	4.9820	1.0	(1,0,2)
20.52	4.3286	42.4	(2,0,0)
20.55	4.3224	98.4	(1,1,-1)
20.94	4.2430	92.3	(1,1,3)
21.21	4.1891	29.4	(0,2,2)
21.79	4.0788	13.0	(2,0,1)
23.59	3.7708	50.6	(1,2,2)
24.10	3.6921	69.1	(0,1,-2)
24.19	3.6798	31.2	(2,1,0)
24.35	3.6549	14.3	(2,1,2)
24.55	3.6261	23.8	(1,2,1)
24.61	3.6181	47.7	(0,1,4)
24.88	3.5789	21.4	(1,2,3)
25.24	3.5285	3.1	(2,0,2)
26.13	3.4109	1.3	(0,2,4)
26.24	3.3962	10.2	(1,1,-2)
26.70	3.3383	27.6	(1,1,4)
27.28	3.2694	32.2	(2,1,-1)
27.58	3.2347	29.8	(2,1,3)
29.32	3.0459	41.0	(0,0,4)
29.68	3.0103	100.0	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.62230

eV/atom

Energy/atom

-6.17202

eV/atom

Energy above Hull

0.0242

eV/atom

Uncorrected Energy

-5.7140

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

1.6879

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0087

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.3289

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.553%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7207

smaller = more stable mixing

VEC

4.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.827

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefgpb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768757

Reference Citation

The crystal structure and related material properties of LiCu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-768757, 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_LiCu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65714800
_cell_length_b   8.38102000
_cell_length_c   14.61201251
_cell_angle_alpha   56.49279647
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2(SO4)3
_chemical_formula_sum   'Li4 Cu8 S12 O48'
_cell_volume   883.99986608
_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  0.71757500  0.63105000  0.18100800  1.0
  Li  Li1  1  0.21757500  0.36895000  0.31899200  1.0
  Li  Li2  1  0.78242500  0.63105000  0.68100800  1.0
  Li  Li3  1  0.28242500  0.36895000  0.81899200  1.0
  Cu  Cu4  1  0.96549200  0.13396400  0.61477300  1.0
  Cu  Cu5  1  0.53944800  0.35375700  0.39488500  1.0
  Cu  Cu6  1  0.46549200  0.86603600  0.88522700  1.0
  Cu  Cu7  1  0.03944800  0.64624300  0.10511500  1.0
  Cu  Cu8  1  0.96055200  0.35375700  0.89488500  1.0
  Cu  Cu9  1  0.53450800  0.13396400  0.11477300  1.0
  Cu  Cu10  1  0.46055200  0.64624300  0.60511500  1.0
  Cu  Cu11  1  0.03450800  0.86603600  0.38522700  1.0
  S  S12  1  0.24832000  0.47277500  0.49430100  1.0
  S  S13  1  0.11609100  0.05200900  0.84641500  1.0
  S  S14  1  0.38768600  0.75063600  0.14156100  1.0
  S  S15  1  0.88768600  0.24936400  0.35843900  1.0
  S  S16  1  0.61609100  0.94799100  0.65358500  1.0
  S  S17  1  0.74832000  0.52722500  0.00569900  1.0
  S  S18  1  0.25168000  0.47277500  0.99430100  1.0
  S  S19  1  0.38390900  0.05200900  0.34641500  1.0
  S  S20  1  0.11231400  0.75063600  0.64156100  1.0
  S  S21  1  0.61231400  0.24936400  0.85843900  1.0
  S  S22  1  0.88390900  0.94799100  0.15358500  1.0
  S  S23  1  0.75168000  0.52722500  0.50569900  1.0
  O  O24  1  0.62937600  0.51459100  0.43894500  1.0
  O  O25  1  0.63058000  0.05506900  0.88123500  1.0
  O  O26  1  0.91944700  0.75081600  0.17802000  1.0
  O  O27  1  0.80864500  0.33732700  0.59669500  1.0
  O  O28  1  0.12661700  0.34828200  0.57152900  1.0
  O  O29  1  0.28563500  0.06292000  0.82423100  1.0
  O  O30  1  0.08155600  0.90552900  0.96078900  1.0
  O  O31  1  0.50745100  0.63969300  0.22578000  1.0
  O  O32  1  0.31671700  0.38195600  0.43884900  1.0
  O  O33  1  0.23748600  0.64447900  0.18473300  1.0
  O  O34  1  0.43510200  0.75400300  0.04301600  1.0
  O  O35  1  0.02184900  0.01769100  0.77442500  1.0
  O  O36  1  0.52184900  0.98230900  0.72557500  1.0
  O  O37  1  0.93510200  0.24599700  0.45698400  1.0
  O  O38  1  0.73748600  0.35552100  0.31526700  1.0
  O  O39  1  0.81671700  0.61804400  0.06115100  1.0
  O  O40  1  0.58155600  0.09447100  0.53921100  1.0
  O  O41  1  0.00745100  0.36030700  0.27422000  1.0
  O  O42  1  0.78563500  0.93708000  0.67576900  1.0
  O  O43  1  0.62661700  0.65171800  0.92847100  1.0
  O  O44  1  0.30864500  0.66267300  0.90330500  1.0
  O  O45  1  0.13058000  0.94493100  0.61876500  1.0
  O  O46  1  0.41944700  0.24918400  0.32198000  1.0
  O  O47  1  0.12937600  0.48540900  0.06105500  1.0
  O  O48  1  0.87062400  0.51459100  0.93894500  1.0
  O  O49  1  0.58055300  0.75081600  0.67802000  1.0
  O  O50  1  0.86942000  0.05506900  0.38123500  1.0
  O  O51  1  0.69135500  0.33732700  0.09669500  1.0
  O  O52  1  0.37338300  0.34828200  0.07152900  1.0
  O  O53  1  0.21436500  0.06292000  0.32423100  1.0
  O  O54  1  0.99254900  0.63969300  0.72578000  1.0
  O  O55  1  0.41844400  0.90552900  0.46078900  1.0
  O  O56  1  0.18328300  0.38195600  0.93884900  1.0
  O  O57  1  0.26251400  0.64447900  0.68473300  1.0
  O  O58  1  0.06489800  0.75400300  0.54301600  1.0
  O  O59  1  0.47815100  0.01769100  0.27442500  1.0
  O  O60  1  0.97815100  0.98230900  0.22557500  1.0
  O  O61  1  0.56489800  0.24599700  0.95698400  1.0
  O  O62  1  0.76251400  0.35552100  0.81526700  1.0
  O  O63  1  0.68328300  0.61804400  0.56115100  1.0
  O  O64  1  0.49254900  0.36030700  0.77422000  1.0
  O  O65  1  0.91844400  0.09447100  0.03921100  1.0
  O  O66  1  0.71436500  0.93708000  0.17576900  1.0
  O  O67  1  0.87338300  0.65171800  0.42847100  1.0
  O  O68  1  0.19135500  0.66267300  0.40330500  1.0
  O  O69  1  0.08055300  0.24918400  0.82198000  1.0
  O  O70  1  0.36942000  0.94493100  0.11876500  1.0
  O  O71  1  0.37062400  0.48540900  0.56105500  1.0

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