LiCo2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-768616 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LiCo2(SO4)3

MP-ID

mp-768616

Elements

Sites

Density

3.0436

g/cm³

Volume

450.66

Å³

Cell a

8.6102

Cell b

8.6102

Cell c

8.6102

α Angle

59.93

β Angle

59.93

γ Angle

59.93

Space Group

R-3c

Point Group

-3m

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
14.56	6.0852	20.5	(1,1,0)
20.63	4.3051	43.5	(2,1,1)
20.65	4.3006	24.1	(1,0,-1)
24.26	3.6691	100.0	(2,1,0)
25.32	3.5169	2.7	(2,2,2)
25.36	3.5120	1.2	(2,0,0)
29.35	3.0426	28.8	(2,2,0)
32.07	2.7907	9.1	(2,0,-1)
32.07	2.7907	4.5	(1,0,-2)
32.90	2.7225	33.4	(3,2,1)
36.16	2.4838	10.7	(3,1,0)
36.16	2.4838	5.4	(1,0,3)
36.18	2.4830	14.2	(2,-1,-1)
36.18	2.4830	7.1	(1,1,-2)
41.97	2.1526	1.8	(4,2,2)
43.99	2.0586	3.0	(4,3,2)
43.99	2.0586	1.5	(3,2,4)
44.01	2.0576	1.4	(4,2,1)
44.04	2.0564	1.2	(3,1,-1)
44.63	2.0303	2.0	(4,3,3)
44.70	2.0274	1.4	(3,0,-1)
47.22	1.9249	14.1	(4,3,1)
47.25	1.9237	5.0	(3,2,-1)
49.10	1.8556	2.0	(4,1,0)

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Energy Properties

Formation Energy/atom

-1.76029

eV/atom

Energy/atom

-6.64715

eV/atom

Energy above Hull

0.0382

eV/atom

Uncorrected Energy

-6.0072

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9969

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031060

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

0.4948

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7241

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.282

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfzz aaadzjjc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768616

Reference Citation

The crystal structure and related material properties of LiCo2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-768616, 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

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Raw CIF Data

# generated using pymatgen
data_LiCo2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61020456
_cell_length_b   8.61020456
_cell_length_c   8.61020383
_cell_angle_alpha   59.93091036
_cell_angle_beta   59.93091036
_cell_angle_gamma   59.93091461
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2(SO4)3
_chemical_formula_sum   'Li2 Co4 S6 O24'
_cell_volume   450.65507314
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.85605900  0.85605900  0.85605900  1.0
  Co  Co3  1  0.64394100  0.64394100  0.64394100  1.0
  Co  Co4  1  0.14394100  0.14394100  0.14394100  1.0
  Co  Co5  1  0.35605900  0.35605900  0.35605900  1.0
  S  S6  1  0.25000000  0.54473000  0.95527000  1.0
  S  S7  1  0.45527000  0.04473000  0.75000000  1.0
  S  S8  1  0.04473000  0.75000000  0.45527000  1.0
  S  S9  1  0.95527000  0.25000000  0.54473000  1.0
  S  S10  1  0.54473000  0.95527000  0.25000000  1.0
  S  S11  1  0.75000000  0.45527000  0.04473000  1.0
  O  O12  1  0.40909200  0.56028600  0.76918200  1.0
  O  O13  1  0.23081800  0.59090800  0.43971400  1.0
  O  O14  1  0.39253300  0.99279800  0.19037700  1.0
  O  O15  1  0.50720200  0.10746700  0.30962300  1.0
  O  O16  1  0.09090800  0.73081800  0.93971400  1.0
  O  O17  1  0.26918200  0.06028600  0.90909200  1.0
  O  O18  1  0.43971400  0.23081800  0.59090800  1.0
  O  O19  1  0.69037700  0.49279800  0.89253300  1.0
  O  O20  1  0.00720200  0.80962300  0.60746700  1.0
  O  O21  1  0.80962300  0.60746700  0.00720200  1.0
  O  O22  1  0.89253300  0.69037700  0.49279800  1.0
  O  O23  1  0.06028600  0.90909200  0.26918200  1.0
  O  O24  1  0.93971400  0.09090800  0.73081800  1.0
  O  O25  1  0.19037700  0.39253300  0.99279800  1.0
  O  O26  1  0.10746700  0.30962300  0.50720200  1.0
  O  O27  1  0.30962300  0.50720200  0.10746700  1.0
  O  O28  1  0.99279800  0.19037700  0.39253300  1.0
  O  O29  1  0.56028600  0.76918200  0.40909200  1.0
  O  O30  1  0.73081800  0.93971400  0.09090800  1.0
  O  O31  1  0.90909200  0.26918200  0.06028600  1.0
  O  O32  1  0.60746700  0.00720200  0.80962300  1.0
  O  O33  1  0.49279800  0.89253300  0.69037700  1.0
  O  O34  1  0.76918200  0.40909200  0.56028600  1.0
  O  O35  1  0.59090800  0.43971400  0.23081800  1.0

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