LiEu2(SO4)3

High-Entropy Materials HEA

MP-ID: mp-3294393 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LiEu2(SO4)3

MP-ID

mp-3294393

Elements

Sites

Density

3.5010

g/cm³

Volume

568.26

Å³

Cell a

9.4805

Cell b

9.4805

Cell c

9.4805

α Angle

57.53

β Angle

57.53

γ Angle

57.53

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
13.48	6.5696	31.8	(1,1,0)
18.75	4.7336	100.0	(2,1,1)
19.46	4.5620	86.8	(1,0,-1)
22.52	3.9484	58.1	(2,1,0)
22.56	3.9412	1.7	(2,2,2)
23.75	3.7471	1.6	(2,0,0)
27.15	3.2848	42.5	(2,2,0)
29.96	2.9824	28.5	(2,3,1)
29.96	2.9824	56.9	(3,2,1)
30.16	2.9630	3.4	(2,0,-1)
30.88	2.8956	5.8	(2,1,-1)
33.62	2.6657	44.1	(3,0,1)
33.62	2.6657	8.8	(3,1,0)
34.04	2.6339	17.5	(1,-2,1)
34.04	2.6339	35.0	(2,-1,-1)
38.02	2.3668	4.3	(4,2,2)
39.51	2.2810	8.7	(2,0,-2)
39.58	2.2768	2.1	(4,3,2)
39.79	2.2654	17.0	(4,3,3)
41.22	2.1899	14.7	(4,1,1)
41.93	2.1548	4.2	(3,-1,0)
41.93	2.1548	2.1	(3,0,-1)
43.06	2.1009	10.2	(4,1,3)
43.06	2.1009	2.0	(4,3,1)

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Energy Properties

Formation Energy/atom

-2.17175

eV/atom

Energy/atom

-11.90514

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9051

eV/atom

Volume/atom

15.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9973

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045750

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

0.3985

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.644%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8586

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294393

Reference Citation

The crystal structure and related material properties of LiEu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-3294393, 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_LiEu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48053343
_cell_length_b   9.48053406
_cell_length_c   9.48053355
_cell_angle_alpha   57.52655791
_cell_angle_beta   57.52655561
_cell_angle_gamma   57.52655899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiEu2(SO4)3
_chemical_formula_sum   'Li2 Eu4 S6 O24'
_cell_volume   568.26419095
_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  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.50000000  1.0
  Eu  Eu2  1  0.35096958  0.35096958  0.35096958  1.0
  Eu  Eu3  1  0.14903042  0.14903042  0.14903042  1.0
  Eu  Eu4  1  0.64903042  0.64903042  0.64903042  1.0
  Eu  Eu5  1  0.85096958  0.85096958  0.85096958  1.0
  S  S6  1  0.75000000  0.06369043  0.43630957  1.0
  S  S7  1  0.93630957  0.56369043  0.25000000  1.0
  S  S8  1  0.56369043  0.25000000  0.93630957  1.0
  S  S9  1  0.43630957  0.75000000  0.06369043  1.0
  S  S10  1  0.06369043  0.43630957  0.75000000  1.0
  S  S11  1  0.25000000  0.93630957  0.56369043  1.0
  O  O12  1  0.89287367  0.07401982  0.25931933  1.0
  O  O13  1  0.74068067  0.10712633  0.92598018  1.0
  O  O14  1  0.93069927  0.48785664  0.68027049  1.0
  O  O15  1  0.01214336  0.56930073  0.81972951  1.0
  O  O16  1  0.60712633  0.24068067  0.42598018  1.0
  O  O17  1  0.75931933  0.57401982  0.39287367  1.0
  O  O18  1  0.92598018  0.74068067  0.10712633  1.0
  O  O19  1  0.18027049  0.98785664  0.43069927  1.0
  O  O20  1  0.51214336  0.31972951  0.06930073  1.0
  O  O21  1  0.31972951  0.06930073  0.51214336  1.0
  O  O22  1  0.43069927  0.18027049  0.98785664  1.0
  O  O23  1  0.57401982  0.39287367  0.75931933  1.0
  O  O24  1  0.42598018  0.60712633  0.24068067  1.0
  O  O25  1  0.68027049  0.93069927  0.48785664  1.0
  O  O26  1  0.56930073  0.81972951  0.01214336  1.0
  O  O27  1  0.81972951  0.01214336  0.56930073  1.0
  O  O28  1  0.48785664  0.68027049  0.93069927  1.0
  O  O29  1  0.07401982  0.25931933  0.89287367  1.0
  O  O30  1  0.24068067  0.42598018  0.60712633  1.0
  O  O31  1  0.39287367  0.75931933  0.57401982  1.0
  O  O32  1  0.06930073  0.51214336  0.31972951  1.0
  O  O33  1  0.98785664  0.43069927  0.18027049  1.0
  O  O34  1  0.25931933  0.89287367  0.07401982  1.0
  O  O35  1  0.10712633  0.92598018  0.74068067  1.0

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