Li2CoCuO4

High-Entropy Materials HEA

MP-ID: mp-755354 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Li2CoCuO4

MP-ID

mp-755354

Elements

Sites

Density

4.6843

g/cm³

Volume

142.05

Å³

Cell a

4.0783

Cell b

8.5388

Cell c

4.0792

α Angle

90.00

β Angle

90.29

γ Angle

90.00

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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
24.18	3.6807	100.0	(0,1,1)
24.18	3.6807	100.0	(0,1,-1)
24.18	3.6800	100.0	(1,-1,0)
24.18	3.6800	100.0	(1,1,0)
37.57	2.3940	22.5	(1,-2,-1)
37.57	2.3940	22.5	(1,2,-1)
37.70	2.3858	22.3	(1,-2,1)
37.70	2.3858	22.3	(1,2,1)
38.57	2.3342	16.1	(0,3,1)
38.57	2.3342	16.1	(0,3,-1)
38.57	2.3340	16.1	(1,-3,0)
38.57	2.3340	16.1	(1,3,0)
42.34	2.1347	99.2	(0,4,0)
44.42	2.0396	92.4	(0,0,2)
44.43	2.0391	92.3	(2,0,0)
51.10	1.7873	11.8	(1,-1,-2)
51.10	1.7873	11.8	(1,1,-2)
51.11	1.7871	11.8	(2,-1,-1)
51.11	1.7871	11.8	(2,1,-1)
51.31	1.7805	11.7	(1,-1,2)
51.31	1.7805	11.7	(1,1,2)
51.32	1.7803	11.7	(2,-1,1)
51.32	1.7803	11.7	(2,1,1)
58.60	1.5753	10.8	(0,5,1)

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Energy Properties

Formation Energy/atom

-1.50850

eV/atom

Energy/atom

-5.86379

eV/atom

Energy above Hull

0.0896

eV/atom

Uncorrected Energy

-5.3155

eV/atom

Volume/atom

8.88

Å³

c/a Ratio

1.0002

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2536

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.7989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.798%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0529

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.711

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjkc aaaegier

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755354

Reference Citation

The crystal structure and related material properties of Li2CoCuO4 were obtained from the Materials Project database (MP-ID: mp-755354, 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_Li2CoCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07825065
_cell_length_b   8.53882817
_cell_length_c   4.07922600
_cell_angle_alpha   89.99996153
_cell_angle_beta   90.28573636
_cell_angle_gamma   90.00034480
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CoCuO4
_chemical_formula_sum   'Li4 Co2 Cu2 O8'
_cell_volume   142.05108488
_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  0.50001200  0.74994000  0.00001200  1.0
  Li  Li1  1  0.99998200  0.24998100  0.49998200  1.0
  Li  Li2  1  0.99999200  0.49871600  0.00000800  1.0
  Li  Li3  1  0.50001000  0.00127200  0.49999100  1.0
  Co  Co4  1  0.99999500  0.99965500  0.00000000  1.0
  Co  Co5  1  0.49999900  0.50029800  0.49999700  1.0
  Cu  Cu6  1  0.50000000  0.25007800  0.00000500  1.0
  Cu  Cu7  1  0.00001900  0.74996400  0.50002100  1.0
  O  O8  1  0.00001700  0.97446600  0.49998400  1.0
  O  O9  1  0.49998500  0.47423300  0.00001100  1.0
  O  O10  1  0.99998500  0.52562000  0.50001500  1.0
  O  O11  1  0.50001400  0.02569100  0.99998500  1.0
  O  O12  1  0.00001700  0.76447700  0.00001300  1.0
  O  O13  1  0.49997900  0.26412500  0.49998600  1.0
  O  O14  1  0.99998300  0.23589800  0.99997500  1.0
  O  O15  1  0.50001100  0.73558500  0.50001500  1.0

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