LiCu2(CO3)3

High-Entropy Materials HEA

MP-ID: mp-758620 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCu2(CO3)3

MP-ID

mp-758620

Elements

Sites

Density

2.9819

g/cm³

Volume

349.78

Å³

Cell a

7.5994

Cell b

7.6493

Cell c

7.7504

α Angle

109.16

β Angle

111.19

γ Angle

107.29

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
13.90	6.3692	32.1	(0,1,0)
13.99	6.3304	73.6	(1,0,-1)
14.05	6.3020	100.0	(0,0,1)
14.13	6.2690	35.1	(0,1,-1)
14.18	6.2461	70.1	(1,0,0)
14.43	6.1377	24.4	(1,-1,0)
19.64	4.5195	85.6	(1,1,-1)
19.90	4.4610	95.6	(1,-1,-1)
20.48	4.3356	69.8	(1,-1,1)
24.32	3.6604	4.2	(1,0,-2)
24.38	3.6512	1.1	(0,2,-1)
24.54	3.6276	2.8	(2,0,-1)
24.64	3.6132	2.9	(0,1,-2)
24.65	3.6115	5.3	(1,0,1)
24.67	3.6094	1.7	(1,-2,0)
24.79	3.5909	1.6	(2,-1,-1)
28.02	3.1846	14.3	(0,2,0)
28.19	3.1652	8.5	(2,0,-2)
28.32	3.1510	3.0	(0,0,2)
28.48	3.1345	13.3	(0,2,-2)
28.58	3.1230	14.9	(2,0,0)
29.10	3.0689	13.8	(2,-2,0)
31.28	2.8599	1.8	(1,2,-1)
31.40	2.8494	21.7	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.49398

eV/atom

Energy/atom

-6.98277

eV/atom

Energy above Hull

0.1191

eV/atom

Uncorrected Energy

-6.5706

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

1.0199

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1277

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9589

J/mol·K

Ω Parameter

1.2798

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7606

smaller = more stable mixing

VEC

4.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.062

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7773

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyxos aaacxiok

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758620

Reference Citation

The crystal structure and related material properties of LiCu2(CO3)3 were obtained from the Materials Project database (MP-ID: mp-758620, 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(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59941300
_cell_length_b   7.64927716
_cell_length_c   7.75039386
_cell_angle_alpha   109.16305599
_cell_angle_beta   111.18824259
_cell_angle_gamma   107.29050094
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2(CO3)3
_chemical_formula_sum   'Li2 Cu4 C6 O18'
_cell_volume   349.77820230
_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  0.53390000  0.25388800  0.73285300  1.0
  Li  Li1  1  0.00002400  0.83751200  0.99332300  1.0
  Cu  Cu2  1  0.87004100  0.01751600  0.45780800  1.0
  Cu  Cu3  1  0.60087500  0.16075900  0.13576300  1.0
  Cu  Cu4  1  0.03464500  0.47192000  0.04137000  1.0
  Cu  Cu5  1  0.54623100  0.56571900  0.40796900  1.0
  C  C6  1  0.18461200  0.15536400  0.87551700  1.0
  C  C7  1  0.13205700  0.26997000  0.31260900  1.0
  C  C8  1  0.81434900  0.38643200  0.58835700  1.0
  C  C9  1  0.77254500  0.57842600  0.17701500  1.0
  C  C10  1  0.40389700  0.80641700  0.21230500  1.0
  C  C11  1  0.66858900  0.95479900  0.79540400  1.0
  O  O12  1  0.13919200  0.06815000  0.67902700  1.0
  O  O13  1  0.23646100  0.06822600  0.98630200  1.0
  O  O14  1  0.03752300  0.07903600  0.26903600  1.0
  O  O15  1  0.70171800  0.09265900  0.73742900  1.0
  O  O16  1  0.68480500  0.38260600  0.41445200  1.0
  O  O17  1  0.94281200  0.31415900  0.57883600  1.0
  O  O18  1  0.63283200  0.38225600  0.04577600  1.0
  O  O19  1  0.80290500  0.46579700  0.75438700  1.0
  O  O20  1  0.33615300  0.38160400  0.44541900  1.0
  O  O21  1  0.19460800  0.33553500  0.96358100  1.0
  O  O22  1  0.01546400  0.34540200  0.22572300  1.0
  O  O23  1  0.74043400  0.69661700  0.31582900  1.0
  O  O24  1  0.94108700  0.66360800  0.17238700  1.0
  O  O25  1  0.22818000  0.73908700  0.04542000  1.0
  O  O26  1  0.40428000  0.72598200  0.33406900  1.0
  O  O27  1  0.57951600  0.96123000  0.25987300  1.0
  O  O28  1  0.55692200  0.93982700  0.88872800  1.0
  O  O29  1  0.73825800  0.82002000  0.76029500  1.0

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