LiCu3(CO3)3

High-Entropy Materials HEA

MP-ID: mp-758383 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCu3(CO3)3

MP-ID

mp-758383

Elements

Sites

Density

3.4884

g/cm³

Volume

539.24

Å³

Cell a

14.0120

Cell b

14.0360

Cell c

3.2004

α Angle

93.90

β Angle

91.11

γ Angle

59.19

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
12.64	7.0040	2.5	(2,1,0)
12.64	7.0010	5.0	(1,2,0)
12.80	6.9173	2.2	(1,-1,0)
19.32	4.5944	1.0	(2,3,0)
19.42	4.5719	1.4	(3,1,0)
21.89	4.0597	87.9	(3,3,0)
22.16	4.0107	100.0	(3,0,0)
22.17	4.0090	88.4	(0,3,0)
25.43	3.5020	2.7	(4,2,0)
25.45	3.5005	11.0	(2,4,0)
26.41	3.3743	1.3	(3,4,0)
26.80	3.3266	1.1	(1,-3,0)
27.95	3.1924	35.7	(0,0,1)
29.27	3.0507	1.9	(1,1,1)
29.43	3.0351	1.0	(0,1,1)
29.96	2.9826	2.4	(1,2,-1)
30.25	2.9546	8.8	(1,-1,1)
30.56	2.9253	9.3	(2,1,-1)
30.81	2.9022	1.3	(0,2,-1)
31.00	2.8849	6.8	(2,1,1)
31.44	2.8457	9.2	(1,-1,-1)
31.59	2.8326	3.4	(1,2,1)
31.97	2.7992	1.3	(2,0,-1)
32.11	2.7873	1.3	(5,3,0)

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Energy Properties

Formation Energy/atom

-1.44087

eV/atom

Energy/atom

-6.84281

eV/atom

Energy above Hull

0.1058

eV/atom

Uncorrected Energy

-6.4564

eV/atom

Volume/atom

11.23

Å³

c/a Ratio

0.2284

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011130

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)

aaaecwus

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758383

Reference Citation

The crystal structure and related material properties of LiCu3(CO3)3 were obtained from the Materials Project database (MP-ID: mp-758383, 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   14.01203845
_cell_length_b   14.03601840
_cell_length_c   3.20035758
_cell_angle_alpha   93.90117149
_cell_angle_beta   91.11134142
_cell_angle_gamma   59.18698607
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu3(CO3)3
_chemical_formula_sum   'Li3 Cu9 C9 O27'
_cell_volume   539.23700740
_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  0.17824900  0.25132300  0.00241100  1.0
  Li  Li1  1  0.51993700  0.58380700  0.01150700  1.0
  Li  Li2  1  0.87355200  0.89901000  0.97461900  1.0
  Cu  Cu3  1  0.12089800  0.76981800  0.51059500  1.0
  Cu  Cu4  1  0.44910500  0.81285900  0.50114200  1.0
  Cu  Cu5  1  0.10898900  0.46182000  0.44723800  1.0
  Cu  Cu6  1  0.44112400  0.42945800  0.57693400  1.0
  Cu  Cu7  1  0.11064100  0.08972000  0.48978500  1.0
  Cu  Cu8  1  0.79452100  0.73926700  0.51367300  1.0
  Cu  Cu9  1  0.75839100  0.44187900  0.52894600  1.0
  Cu  Cu10  1  0.44494300  0.11309000  0.43321500  1.0
  Cu  Cu11  1  0.78198000  0.12861200  0.49014200  1.0
  C  C12  1  0.00540300  0.66183600  0.99807800  1.0
  C  C13  1  0.33505900  0.68241400  0.53762000  1.0
  C  C14  1  0.68656900  0.98351400  0.46474100  1.0
  C  C15  1  0.33370300  0.32992600  0.00518500  1.0
  C  C16  1  0.66242700  0.66696900  0.01658900  1.0
  C  C17  1  0.65218900  0.33820800  0.99220200  1.0
  C  C18  1  0.33289100  0.01450900  0.01052800  1.0
  C  C19  1  0.98995700  0.32828700  0.51135600  1.0
  C  C20  1  0.99732300  0.99808300  0.97800700  1.0
  O  O21  1  0.01302300  0.89834200  0.92746900  1.0
  O  O22  1  0.07853200  0.67868300  0.17036700  1.0
  O  O23  1  0.34431700  0.91773600  0.92570400  1.0
  O  O24  1  0.02540300  0.55909100  0.94555900  1.0
  O  O25  1  0.25046600  0.78010100  0.51061700  1.0
  O  O26  1  0.32299600  0.59919300  0.57930900  1.0
  O  O27  1  0.68225100  0.89481700  0.47655200  1.0
  O  O28  1  0.43528600  0.66935600  0.52497000  1.0
  O  O29  1  0.08716200  0.32129300  0.51404700  1.0
  O  O30  1  0.78439200  0.97783100  0.49459800  1.0
  O  O31  1  0.56681700  0.75632100  0.08176300  1.0
  O  O32  1  0.22850500  0.36036100  0.02883900  1.0
  O  O33  1  0.36369300  0.40328000  0.07218800  1.0
  O  O34  1  0.07946000  0.01473600  0.93792800  1.0
  O  O35  1  0.66626700  0.57331700  0.92271600  1.0
  O  O36  1  0.75274000  0.67082100  0.03515300  1.0
  O  O37  1  0.55020400  0.42714200  0.03213800  1.0
  O  O38  1  0.23652900  0.09722800  0.14215700  1.0
  O  O39  1  0.40541600  0.22738200  0.91322500  1.0
  O  O40  1  0.91058200  0.74359200  0.88306800  1.0
  O  O41  1  0.73677400  0.34671100  0.10008600  1.0
  O  O42  1  0.41700000  0.02867500  0.96874900  1.0
  O  O43  1  0.66185000  0.24700400  0.83934200  1.0
  O  O44  1  0.90256900  0.42395500  0.48845100  1.0
  O  O45  1  0.60090400  0.07715100  0.42001300  1.0
  O  O46  1  0.98433500  0.24057000  0.53336500  1.0
  O  O47  1  0.89859700  0.08117000  0.06802800  1.0

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