Li2Cu3(CO3)3

High-Entropy Materials HEA

MP-ID: mp-758178 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li2Cu3(CO3)3

MP-ID

mp-758178

Elements

Sites

Density

3.5941

g/cm³

Volume

355.33

Å³

Cell a

6.1875

Cell b

8.1060

Cell c

8.1495

α Angle

60.38

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
12.49	7.0846	5.2	(0,0,1)
12.56	7.0468	4.6	(0,1,0)
12.60	7.0251	5.1	(0,1,1)
19.04	4.6603	1.1	(1,0,1)
21.74	4.0873	94.3	(0,1,-1)
21.81	4.0745	94.4	(0,1,2)
21.93	4.0530	100.0	(0,2,1)
25.14	3.5423	9.7	(0,0,2)
25.28	3.5234	4.0	(0,2,0)
25.36	3.5125	4.7	(0,2,2)
28.86	3.0938	29.6	(2,0,0)
31.56	2.8352	10.3	(2,0,1)
31.58	2.8328	14.0	(2,1,0)
31.60	2.8314	14.0	(2,1,1)
33.46	2.6781	6.7	(0,1,-2)
33.54	2.6721	8.4	(0,1,3)
33.54	2.6719	9.1	(0,2,-1)
33.66	2.6625	6.1	(0,2,3)
33.75	2.6559	4.9	(0,3,1)
33.79	2.6524	5.3	(0,3,2)
36.42	2.4668	74.4	(2,1,-1)
36.47	2.4640	74.8	(2,1,2)
36.54	2.4592	77.8	(2,2,1)
38.11	2.3616	26.4	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.54721

eV/atom

Energy/atom

-6.74368

eV/atom

Energy above Hull

0.0950

eV/atom

Uncorrected Energy

-6.3800

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

1.3171

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6274

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.529

Element Family

Metalloid-Nonmetal

Solute Fraction

0.471

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9825

J/mol·K

Ω Parameter

0.8914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8686

smaller = more stable mixing

VEC

4.882

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.162

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8661

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywua aaacycct

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758178

Reference Citation

The crystal structure and related material properties of Li2Cu3(CO3)3 were obtained from the Materials Project database (MP-ID: mp-758178, 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_Li2Cu3(CO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18749600
_cell_length_b   8.10594600
_cell_length_c   8.14945503
_cell_angle_alpha   60.38195905
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cu3(CO3)3
_chemical_formula_sum   'Li4 Cu6 C6 O18'
_cell_volume   355.33382170
_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  0.96510200  0.37756700  1.0
  Li  Li1  1  0.50000000  0.65613100  0.96700400  1.0
  Li  Li2  1  0.00000000  0.37890400  0.65624200  1.0
  Li  Li3  1  0.50000000  0.37979900  0.65621100  1.0
  Cu  Cu4  1  0.24925700  0.67951800  0.29312000  1.0
  Cu  Cu5  1  0.75074300  0.67951800  0.29312000  1.0
  Cu  Cu6  1  0.75125800  0.02019500  0.67532200  1.0
  Cu  Cu7  1  0.24874200  0.02019500  0.67532200  1.0
  Cu  Cu8  1  0.25251300  0.29910700  0.03431400  1.0
  Cu  Cu9  1  0.74748700  0.29910700  0.03431400  1.0
  C  C10  1  0.25008900  0.66380200  0.66861400  1.0
  C  C11  1  0.74991100  0.66380200  0.66861400  1.0
  C  C12  1  0.00000000  0.00450000  0.99630700  1.0
  C  C13  1  0.50000000  0.99851300  0.99860800  1.0
  C  C14  1  0.00000000  0.33473500  0.33653300  1.0
  C  C15  1  0.50000000  0.33445000  0.33174600  1.0
  O  O16  1  0.00000000  0.93288000  0.88653600  1.0
  O  O17  1  0.50000000  0.92646400  0.88490200  1.0
  O  O18  1  0.76599700  0.84466500  0.55889800  1.0
  O  O19  1  0.23400300  0.84466500  0.55889800  1.0
  O  O20  1  0.26939000  0.59033100  0.84831500  1.0
  O  O21  1  0.73061000  0.59033100  0.84831500  1.0
  O  O22  1  0.00000000  0.89426400  0.18043300  1.0
  O  O23  1  0.50000000  0.88854300  0.17957700  1.0
  O  O24  1  0.24725300  0.55119300  0.59380300  1.0
  O  O25  1  0.75274700  0.55119300  0.59380300  1.0
  O  O26  1  0.00000000  0.18994800  0.92731900  1.0
  O  O27  1  0.50000000  0.18283300  0.92469600  1.0
  O  O28  1  0.00000000  0.51715600  0.25478500  1.0
  O  O29  1  0.50000000  0.52063200  0.24780600  1.0
  O  O30  1  0.00000000  0.23334100  0.52150000  1.0
  O  O31  1  0.50000000  0.23728900  0.51550400  1.0
  O  O32  1  0.00000000  0.24618900  0.23905500  1.0
  O  O33  1  0.50000000  0.25165000  0.23111800  1.0

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