LiCu3(CO3)3

High-Entropy Materials HEA

MP-ID: mp-758020 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LiCu3(CO3)3

MP-ID

mp-758020

Elements

Sites

Density

3.5796

g/cm³

Volume

350.34

Å³

Cell a

6.1766

Cell b

8.0591

Cell c

8.0728

α Angle

60.67

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
12.58	7.0380	5.9	(0,0,1)
12.60	7.0260	6.9	(0,1,0)
12.72	6.9616	2.3	(0,1,1)
19.21	4.6202	1.2	(1,1,1)
21.82	4.0737	87.2	(0,1,-1)
22.02	4.0361	92.0	(0,1,2)
22.06	4.0293	100.0	(0,2,1)
25.31	3.5190	7.5	(0,0,2)
25.35	3.5130	9.5	(0,2,0)
25.59	3.4808	1.3	(0,2,2)
28.91	3.0883	28.1	(2,0,0)
31.64	2.8280	9.6	(2,0,1)
31.65	2.8272	9.9	(2,1,0)
31.70	2.8230	15.6	(2,1,1)
33.61	2.6666	11.7	(0,1,-2)
33.63	2.6646	7.4	(0,2,-1)
33.84	2.6489	5.0	(0,1,3)
33.91	2.6438	4.9	(0,3,1)
34.00	2.6366	4.5	(0,2,3)
34.04	2.6334	3.0	(0,3,2)
36.51	2.4610	59.0	(2,1,-1)
36.64	2.4527	64.9	(2,1,2)
36.66	2.4511	64.1	(2,2,1)
38.37	2.3460	21.4	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.43610

eV/atom

Energy/atom

-6.83805

eV/atom

Energy above Hull

0.1106

eV/atom

Uncorrected Energy

-6.4516

eV/atom

Volume/atom

10.95

Å³

c/a Ratio

1.3070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011420

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 (2)

aaabywqk aaaeapac

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758020

Reference Citation

The crystal structure and related material properties of LiCu3(CO3)3 were obtained from the Materials Project database (MP-ID: mp-758020, 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   6.17659900
_cell_length_b   8.05911800
_cell_length_c   8.07282688
_cell_angle_alpha   60.66948253
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu3(CO3)3
_chemical_formula_sum   'Li2 Cu6 C6 O18'
_cell_volume   350.33510209
_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  0.96879000  0.65142800  1.0
  Li  Li1  1  0.50000000  0.65533200  0.38224300  1.0
  Cu  Cu2  1  0.74468500  0.29628800  0.68665400  1.0
  Cu  Cu3  1  0.25531500  0.29628800  0.68665400  1.0
  Cu  Cu4  1  0.24853100  0.66002000  0.02336700  1.0
  Cu  Cu5  1  0.75146900  0.66002000  0.02336700  1.0
  Cu  Cu6  1  0.74925700  0.04135800  0.28284700  1.0
  Cu  Cu7  1  0.25074300  0.04135800  0.28284700  1.0
  C  C8  1  0.75045900  0.67101600  0.66319700  1.0
  C  C9  1  0.24954100  0.67101600  0.66319700  1.0
  C  C10  1  0.00000000  0.00968100  0.99321400  1.0
  C  C11  1  0.50000000  0.99119700  0.00208000  1.0
  C  C12  1  0.00000000  0.33201500  0.33308800  1.0
  C  C13  1  0.50000000  0.32977100  0.34604000  1.0
  O  O14  1  0.00000000  0.89343900  0.92422100  1.0
  O  O15  1  0.50000000  0.87311300  0.93721300  1.0
  O  O16  1  0.24618900  0.56904900  0.84439700  1.0
  O  O17  1  0.75381100  0.56904900  0.84439700  1.0
  O  O18  1  0.76467400  0.85517000  0.58009600  1.0
  O  O19  1  0.23532600  0.85517000  0.58009600  1.0
  O  O20  1  0.00000000  0.19375300  0.87879600  1.0
  O  O21  1  0.50000000  0.17349900  0.89276300  1.0
  O  O22  1  0.73271400  0.58618600  0.56218000  1.0
  O  O23  1  0.26728600  0.58618600  0.56218000  1.0
  O  O24  1  0.00000000  0.94197200  0.17617500  1.0
  O  O25  1  0.50000000  0.92612900  0.18882600  1.0
  O  O26  1  0.00000000  0.26134500  0.51665300  1.0
  O  O27  1  0.50000000  0.25843200  0.52925300  1.0
  O  O28  1  0.00000000  0.51341700  0.21850600  1.0
  O  O29  1  0.50000000  0.51407400  0.23748200  1.0
  O  O30  1  0.00000000  0.21516800  0.26462100  1.0
  O  O31  1  0.50000000  0.21975000  0.27107800  1.0

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