LiCu3(CO3)3

High-Entropy Materials HEA

MP-ID: mp-758505 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCu3(CO3)3

MP-ID

mp-758505

Elements

Sites

Density

3.3560

g/cm³

Volume

560.52

Å³

Cell a

3.2527

Cell b

14.0030

Cell c

14.1418

α Angle

60.51

β Angle

88.66

γ Angle

88.84

Space Group

Point Group

Crystal System

Triclinic

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
12.48	7.0905	3.5	(0,1,-1)
12.52	7.0682	2.2	(0,1,2)
12.65	7.0000	3.4	(0,2,1)
21.66	4.1029	80.5	(0,0,3)
21.88	4.0629	75.0	(0,3,0)
21.94	4.0503	72.3	(0,3,3)
25.12	3.5453	1.3	(0,2,-2)
25.20	3.5341	4.0	(0,2,4)
25.45	3.5000	9.9	(0,4,2)
27.43	3.2517	100.0	(1,0,0)
28.60	3.1216	1.4	(1,-1,-1)
29.98	2.9808	4.0	(1,1,2)
30.07	2.9721	4.2	(1,2,1)
30.20	2.9591	9.1	(1,-1,1)
30.27	2.9523	10.8	(1,1,-1)
30.53	2.9281	10.0	(1,-1,-2)
30.55	2.9265	8.9	(1,-2,-1)
30.90	2.8935	1.2	(1,0,2)
31.53	2.8373	1.0	(1,-2,-2)
32.19	2.7810	1.1	(0,5,3)
33.40	2.6827	2.8	(0,1,5)
33.60	2.6675	2.6	(0,4,-1)
33.71	2.6588	1.1	(1,-2,1)
33.72	2.6580	6.6	(0,4,5)

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Energy Properties

Formation Energy/atom

-1.45760

eV/atom

Energy/atom

-6.85955

eV/atom

Energy above Hull

0.0891

eV/atom

Uncorrected Energy

-6.4731

eV/atom

Volume/atom

11.68

Å³

c/a Ratio

4.3477

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.563

Element Family

Metalloid-Nonmetal

Solute Fraction

0.438

Interstitial Fraction

0.188

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1247

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3505

J/mol·K

Ω Parameter

1.5295

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.320%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7746

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8113

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedeph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758505

Reference Citation

The crystal structure and related material properties of LiCu3(CO3)3 were obtained from the Materials Project database (MP-ID: mp-758505, 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_LiCu3(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25271100
_cell_length_b   14.00302453
_cell_length_c   14.14184380
_cell_angle_alpha   60.51357006
_cell_angle_beta   88.66213563
_cell_angle_gamma   88.84247735
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu3(CO3)3
_chemical_formula_sum   'Li3 Cu9 C9 O27'
_cell_volume   560.51619406
_cell_formula_units_Z   3
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  0.55198800  0.88980400  0.55038900  1.0
  Li  Li1  1  0.50979400  0.21944100  0.87850300  1.0
  Li  Li2  1  0.48756000  0.54873500  0.20250500  1.0
  Cu  Cu3  1  0.07175400  0.77198100  0.77398400  1.0
  Cu  Cu4  1  0.01436400  0.45889100  0.78329100  1.0
  Cu  Cu5  1  0.00728200  0.09115900  0.78291100  1.0
  Cu  Cu6  1  0.93522800  0.75144700  0.44643500  1.0
  Cu  Cu7  1  0.97049500  0.46336100  0.44198500  1.0
  Cu  Cu8  1  0.06433800  0.12134400  0.45842100  1.0
  Cu  Cu9  1  0.95483100  0.79163100  0.11297700  1.0
  Cu  Cu10  1  0.97830800  0.41935200  0.10880100  1.0
  Cu  Cu11  1  0.97697200  0.11743800  0.11632000  1.0
  C  C12  1  0.00213300  0.66178900  0.00100900  1.0
  C  C13  1  0.00336900  0.67127300  0.66442300  1.0
  C  C14  1  0.01408000  0.98919900  0.34648600  1.0
  C  C15  1  0.99181500  0.33141500  0.67752600  1.0
  C  C16  1  0.52280200  0.00570900  0.66498500  1.0
  C  C17  1  0.47388200  0.66621900  0.31866600  1.0
  C  C18  1  0.99150200  0.34029800  0.32961500  1.0
  C  C19  1  0.00955400  0.00670300  0.99708600  1.0
  C  C20  1  0.50745900  0.32422500  0.00004300  1.0
  O  O21  1  0.01769600  0.92811100  0.97509700  1.0
  O  O22  1  0.05934100  0.75425900  0.91472200  1.0
  O  O23  1  0.97561900  0.57263200  0.99697300  1.0
  O  O24  1  0.54146800  0.90592300  0.68287400  1.0
  O  O25  1  0.50273100  0.40370800  0.90224600  1.0
  O  O26  1  0.03119500  0.60463000  0.76720100  1.0
  O  O27  1  0.04996300  0.77572100  0.63214200  1.0
  O  O28  1  0.01816900  0.10768300  0.91449400  1.0
  O  O29  1  0.03646500  0.98559100  0.44185200  1.0
  O  O30  1  0.02676200  0.32567200  0.77357600  1.0
  O  O31  1  0.92908600  0.63653600  0.59859300  1.0
  O  O32  1  0.98260200  0.42550300  0.59236500  1.0
  O  O33  1  0.91587300  0.90332000  0.34228600  1.0
  O  O34  1  0.96299100  0.24327300  0.67221700  1.0
  O  O35  1  0.52385900  0.02675600  0.74451600  1.0
  O  O36  1  0.45177900  0.68240000  0.40027200  1.0
  O  O37  1  0.50723700  0.08609200  0.56487700  1.0
  O  O38  1  0.47883700  0.56431000  0.33560100  1.0
  O  O39  1  0.48626400  0.74629100  0.21940100  1.0
  O  O40  1  0.99164600  0.98857500  0.09475600  1.0
  O  O41  1  0.00366800  0.33451000  0.42253000  1.0
  O  O42  1  0.99260900  0.43666400  0.23980900  1.0
  O  O43  1  0.97941400  0.25399400  0.32015900  1.0
  O  O44  1  0.97116700  0.65849700  0.09558700  1.0
  O  O45  1  0.08881300  0.07961800  0.26099600  1.0
  O  O46  1  0.50080100  0.34107700  0.08274600  1.0
  O  O47  1  0.51579400  0.22196800  0.01859300  1.0

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