LiCu2(CO3)2

High-Entropy Materials HEA

MP-ID: mp-760546 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiCu2(CO3)2

MP-ID

mp-760546

Elements

Sites

Density

3.2541

g/cm³

Volume

129.64

Å³

Cell a

6.5318

Cell b

5.0399

Cell c

5.0311

α Angle

59.89

β Angle

111.48

γ Angle

89.77

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
14.99	5.9104	2.7	(1,0,0)
20.90	4.2508	58.0	(0,1,1)
20.95	4.2395	7.8	(0,1,0)
21.12	4.2060	12.9	(1,0,-1)
22.58	3.9381	28.2	(0,0,1)
22.78	3.9029	45.1	(1,1,0)
22.85	3.8923	7.1	(1,-1,-1)
28.50	3.1322	2.5	(1,1,1)
28.63	3.1177	18.0	(1,-1,0)
29.05	3.0740	30.6	(2,0,-1)
30.24	2.9552	100.0	(2,0,0)
32.24	2.7769	5.0	(1,0,1)
32.77	2.7326	8.9	(2,-1,-1)
35.63	2.5199	15.6	(0,2,1)
35.70	2.5150	11.5	(1,-1,-2)
35.73	2.5132	21.1	(1,1,-1)
38.62	2.3312	10.3	(0,1,2)
38.72	2.3256	4.3	(0,1,-1)
38.78	2.3221	8.8	(1,2,1)
38.92	2.3140	3.8	(1,-2,-1)
39.16	2.3001	1.1	(2,1,-1)
39.21	2.2976	6.7	(2,-1,-2)
40.94	2.2045	14.8	(2,1,1)
41.10	2.1960	2.8	(2,-1,0)

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Energy Properties

Formation Energy/atom

-1.53007

eV/atom

Energy/atom

-6.82617

eV/atom

Energy above Hull

0.0658

eV/atom

Uncorrected Energy

-6.4514

eV/atom

Volume/atom

11.79

Å³

c/a Ratio

0.7702

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3032

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.182

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

1.1076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8262

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.887

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyxmi aaaeciqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760546

Reference Citation

The crystal structure and related material properties of LiCu2(CO3)2 were obtained from the Materials Project database (MP-ID: mp-760546, 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)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53184215
_cell_length_b   5.03984922
_cell_length_c   5.03109801
_cell_angle_alpha   59.88779293
_cell_angle_beta   111.48327814
_cell_angle_gamma   89.77132441
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCu2(CO3)2
_chemical_formula_sum   'Li1 Cu2 C2 O6'
_cell_volume   129.63978305
_cell_formula_units_Z   1
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  0.65007300  0.63552300  0.42399000  1.0
  Cu  Cu1  1  0.22706900  0.74888000  0.84238200  1.0
  Cu  Cu2  1  0.77931700  0.25715100  0.16668600  1.0
  C  C3  1  0.25444700  0.07300100  0.18273600  1.0
  C  C4  1  0.74743300  0.92909700  0.81444000  1.0
  O  O5  1  0.26644500  0.32782000  0.93737700  1.0
  O  O6  1  0.18444100  0.07972900  0.38985500  1.0
  O  O7  1  0.31634600  0.80372500  0.22386300  1.0
  O  O8  1  0.73670700  0.19807600  0.78485200  1.0
  O  O9  1  0.78728400  0.89172900  0.59740900  1.0
  O  O10  1  0.72095200  0.69073800  0.06067400  1.0

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