LiCr2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-770353 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LiCr2(SO4)3

MP-ID

mp-770353

Elements

Sites

Density

2.8402

g/cm³

Volume

466.69

Å³

Cell a

8.7435

Cell b

8.7435

Cell c

8.7435

α Angle

59.45

β Angle

59.45

γ Angle

59.45

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
14.39	6.1563	17.0	(1,1,0)
20.31	4.3715	21.4	(2,1,1)
20.31	4.3715	10.7	(1,1,2)
20.49	4.3351	4.9	(1,-1,0)
20.49	4.3351	9.8	(1,0,-1)
23.99	3.7096	100.0	(2,1,0)
24.84	3.5844	4.3	(2,2,2)
25.12	3.5445	1.6	(2,0,0)
29.01	3.0781	24.1	(2,2,0)
31.80	2.8136	13.6	(2,0,-1)
32.41	2.7624	26.9	(3,2,1)
35.78	2.5098	11.3	(3,1,0)
35.88	2.5029	16.8	(2,-1,-1)
41.31	2.1857	2.2	(4,2,2)
43.23	2.0927	4.5	(4,3,2)
43.41	2.0847	1.3	(4,2,1)
43.62	2.0748	1.8	(3,1,-1)
43.79	2.0675	1.0	(4,3,3)
44.30	2.0445	1.1	(3,0,-1)
46.53	1.9517	12.5	(4,3,1)
46.78	1.9419	3.4	(3,2,-1)
48.57	1.8744	2.7	(4,1,0)
48.80	1.8661	2.0	(4,4,2)
49.12	1.8548	11.2	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.01384

eV/atom

Energy/atom

-7.18066

eV/atom

Energy above Hull

0.0629

eV/atom

Uncorrected Energy

-6.5006

eV/atom

Volume/atom

12.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030000

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

0.5370

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.553%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7637

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.558

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgbr aaadzmpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770353

Reference Citation

The crystal structure and related material properties of LiCr2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-770353, 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_LiCr2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74351981
_cell_length_b   8.74351981
_cell_length_c   8.74351948
_cell_angle_alpha   59.44531763
_cell_angle_beta   59.44531763
_cell_angle_gamma   59.44531910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCr2(SO4)3
_chemical_formula_sum   'Li2 Cr4 S6 O24'
_cell_volume   466.69010028
_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
  Cr  Cr2  1  0.85667400  0.85667400  0.85667400  1.0
  Cr  Cr3  1  0.64332600  0.64332600  0.64332600  1.0
  Cr  Cr4  1  0.14332600  0.14332600  0.14332600  1.0
  Cr  Cr5  1  0.35667400  0.35667400  0.35667400  1.0
  S  S6  1  0.25000000  0.54451900  0.95548100  1.0
  S  S7  1  0.45548100  0.04451900  0.75000000  1.0
  S  S8  1  0.04451900  0.75000000  0.45548100  1.0
  S  S9  1  0.95548100  0.25000000  0.54451900  1.0
  S  S10  1  0.54451900  0.95548100  0.25000000  1.0
  S  S11  1  0.75000000  0.45548100  0.04451900  1.0
  O  O12  1  0.40870400  0.55923400  0.77082700  1.0
  O  O13  1  0.22917300  0.59129600  0.44076600  1.0
  O  O14  1  0.39385000  0.99163300  0.19335400  1.0
  O  O15  1  0.50836700  0.10615000  0.30664600  1.0
  O  O16  1  0.09129600  0.72917300  0.94076600  1.0
  O  O17  1  0.27082700  0.05923400  0.90870400  1.0
  O  O18  1  0.44076600  0.22917300  0.59129600  1.0
  O  O19  1  0.69335400  0.49163300  0.89385000  1.0
  O  O20  1  0.00836700  0.80664600  0.60615000  1.0
  O  O21  1  0.80664600  0.60615000  0.00836700  1.0
  O  O22  1  0.89385000  0.69335400  0.49163300  1.0
  O  O23  1  0.05923400  0.90870400  0.27082700  1.0
  O  O24  1  0.94076600  0.09129600  0.72917300  1.0
  O  O25  1  0.19335400  0.39385000  0.99163300  1.0
  O  O26  1  0.10615000  0.30664600  0.50836700  1.0
  O  O27  1  0.30664600  0.50836700  0.10615000  1.0
  O  O28  1  0.99163300  0.19335400  0.39385000  1.0
  O  O29  1  0.55923400  0.77082700  0.40870400  1.0
  O  O30  1  0.72917300  0.94076600  0.09129600  1.0
  O  O31  1  0.90870400  0.27082700  0.05923400  1.0
  O  O32  1  0.60615000  0.00836700  0.80664600  1.0
  O  O33  1  0.49163300  0.89385000  0.69335400  1.0
  O  O34  1  0.77082700  0.40870400  0.55923400  1.0
  O  O35  1  0.59129600  0.44076600  0.22917300  1.0

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