LiCu2(SO4)3

高熵材料 HEA

MP-ID: mp-778169 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

LiCu2(SO4)3

MP-ID

mp-778169

Elements

Sites

Density

3.1195

g/cm³

Volume

449.51

Å³

Cell a

8.5973

Cell b

8.5973

Cell c

8.5973

α Angle

60.02

β Angle

60.02

γ Angle

60.02

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
14.57	6.0800	22.0	(1,1,0)
20.66	4.2998	30.9	(1,0,-1)
20.66	4.2987	51.3	(2,1,1)
24.28	3.6665	100.0	(2,1,0)
25.38	3.5094	1.4	(2,2,2)
29.38	3.0400	35.5	(2,2,0)
32.08	2.7900	13.9	(2,0,-1)
32.94	2.7188	40.4	(3,2,1)
36.18	2.4825	26.5	(2,-1,-1)
36.19	2.4823	18.2	(3,1,0)
42.04	2.1493	2.0	(4,2,2)
42.04	2.1493	1.0	(2,2,4)
44.05	2.0556	1.5	(3,1,-1)
44.06	2.0553	1.5	(4,2,1)
44.06	2.0551	4.3	(4,3,2)
44.71	2.0269	2.9	(3,0,-1)
44.72	2.0267	1.5	(3,3,0)
44.73	2.0262	2.3	(4,3,3)
44.73	2.0262	1.2	(3,3,4)
47.27	1.9228	7.1	(3,2,-1)
47.28	1.9225	14.7	(4,3,1)
49.13	1.8545	2.8	(4,1,0)
49.73	1.8334	5.9	(2,2,-2)
49.74	1.8332	5.5	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.62239

eV/atom

Energy/atom

-6.17211

eV/atom

Energy above Hull

0.0241

eV/atom

Uncorrected Energy

-5.7141

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

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 (3)

aaabzkxq aaadrreh aaadzgtn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778169

Reference Citation

The crystal structure and related material properties of LiCu2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-778169, 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_LiCu2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59729986
_cell_length_b   8.59729986
_cell_length_c   8.59729940
_cell_angle_alpha   60.01690388
_cell_angle_beta   60.01690388
_cell_angle_gamma   60.01690087
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2(SO4)3
_chemical_formula_sum   'Li2 Cu4 S6 O24'
_cell_volume   449.50816768
_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
  Cu  Cu2  1  0.35476700  0.35476700  0.35476700  1.0
  Cu  Cu3  1  0.14523300  0.14523300  0.14523300  1.0
  Cu  Cu4  1  0.64523300  0.64523300  0.64523300  1.0
  Cu  Cu5  1  0.85476700  0.85476700  0.85476700  1.0
  S  S6  1  0.75000000  0.04589900  0.45410100  1.0
  S  S7  1  0.95410100  0.54589900  0.25000000  1.0
  S  S8  1  0.54589900  0.25000000  0.95410100  1.0
  S  S9  1  0.45410100  0.75000000  0.04589900  1.0
  S  S10  1  0.04589900  0.45410100  0.75000000  1.0
  S  S11  1  0.25000000  0.95410100  0.54589900  1.0
  O  O12  1  0.91086500  0.05791600  0.26838300  1.0
  O  O13  1  0.73161700  0.08913500  0.94208400  1.0
  O  O14  1  0.89308100  0.48583300  0.69458300  1.0
  O  O15  1  0.01416700  0.60691900  0.80541700  1.0
  O  O16  1  0.58913500  0.23161700  0.44208400  1.0
  O  O17  1  0.76838300  0.55791600  0.41086500  1.0
  O  O18  1  0.94208400  0.73161700  0.08913500  1.0
  O  O19  1  0.19458300  0.98583300  0.39308100  1.0
  O  O20  1  0.51416700  0.30541700  0.10691900  1.0
  O  O21  1  0.30541700  0.10691900  0.51416700  1.0
  O  O22  1  0.39308100  0.19458300  0.98583300  1.0
  O  O23  1  0.55791600  0.41086500  0.76838300  1.0
  O  O24  1  0.44208400  0.58913500  0.23161700  1.0
  O  O25  1  0.69458300  0.89308100  0.48583300  1.0
  O  O26  1  0.60691900  0.80541700  0.01416700  1.0
  O  O27  1  0.80541700  0.01416700  0.60691900  1.0
  O  O28  1  0.48583300  0.69458300  0.89308100  1.0
  O  O29  1  0.05791600  0.26838300  0.91086500  1.0
  O  O30  1  0.23161700  0.44208400  0.58913500  1.0
  O  O31  1  0.41086500  0.76838300  0.55791600  1.0
  O  O32  1  0.10691900  0.51416700  0.30541700  1.0
  O  O33  1  0.98583300  0.39308100  0.19458300  1.0
  O  O34  1  0.26838300  0.91086500  0.05791600  1.0
  O  O35  1  0.08913500  0.94208400  0.73161700  1.0

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