Li4Mn3Co3(CuO8)2

High-Entropy Materials HEA

MP-ID: mp-771073 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Co3(CuO8)2

MP-ID

mp-771073

Elements

Sites

Density

4.5862

g/cm³

Volume

272.45

Å³

Cell a

5.7405

Cell b

5.7405

Cell c

9.5496

α Angle

89.87

β Angle

89.87

γ Angle

59.97

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
18.58	4.7748	100.0	(0,0,0,2)
20.11	4.4149	24.3	(1,1,-2,1)
20.13	4.4110	50.8	(1,0,-1,1)
20.15	4.4063	57.2	(1,0,-1,-1)
20.16	4.4055	29.5	(1,1,-2,-1)
25.84	3.4484	8.8	(1,1,-2,2)
25.86	3.4454	21.0	(1,0,-1,2)
25.89	3.4410	15.1	(1,0,-1,-2)
25.90	3.4395	10.6	(1,1,-2,-2)
31.16	2.8702	1.5	(2,1,-3,0)
33.38	2.6840	12.2	(1,1,-2,3)
33.41	2.6821	20.7	(1,0,-1,3)
33.45	2.6789	22.7	(1,0,-1,-3)
33.47	2.6777	9.6	(1,1,-2,-3)
36.13	2.4861	8.2	(2,2,-4,0)
36.15	2.4850	16.2	(2,0,-2,0)
36.49	2.4624	32.7	(2,1,-3,2)
36.54	2.4592	31.7	(1,-1,0,2)
36.56	2.4576	32.4	(2,1,-3,-2)
37.35	2.4074	13.4	(2,2,-4,1)
37.38	2.4056	27.0	(2,0,-2,1)
37.40	2.4044	14.3	(2,2,-4,-1)
37.41	2.4041	27.1	(2,0,-2,-1)
37.68	2.3874	12.7	(0,0,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.42342

eV/atom

Energy/atom

-6.56227

eV/atom

Energy above Hull

0.2375

eV/atom

Uncorrected Energy

-5.8155

eV/atom

Volume/atom

9.73

Å³

c/a Ratio

1.6635

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5424

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.1447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9933

smaller = more stable mixing

VEC

4.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadwqzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771073

Reference Citation

The crystal structure and related material properties of Li4Mn3Co3(CuO8)2 were obtained from the Materials Project database (MP-ID: mp-771073, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Mn3Co3(CuO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74049723
_cell_length_b   5.74049723
_cell_length_c   9.54958012
_cell_angle_alpha   89.87129149
_cell_angle_beta   89.87129149
_cell_angle_gamma   59.97050694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Co3(CuO8)2
_chemical_formula_sum   'Li4 Mn3 Co3 Cu2 O16'
_cell_volume   272.44781294
_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  0.66491600  0.66491600  0.89971800  1.0
  Li  Li1  1  0.00444100  0.00444100  0.99806200  1.0
  Li  Li2  1  0.00538200  0.00538200  0.49382600  1.0
  Li  Li3  1  0.33170600  0.33170600  0.39433000  1.0
  Mn  Mn4  1  0.83080300  0.83080300  0.21418500  1.0
  Mn  Mn5  1  0.66171800  0.16948400  0.71552500  1.0
  Mn  Mn6  1  0.16948400  0.66171800  0.71552500  1.0
  Co  Co7  1  0.83060900  0.33818200  0.21332100  1.0
  Co  Co8  1  0.33818200  0.83060900  0.21332100  1.0
  Co  Co9  1  0.16878400  0.16878400  0.71223200  1.0
  Cu  Cu10  1  0.66688300  0.66688300  0.48341500  1.0
  Cu  Cu11  1  0.33238200  0.33238200  0.99668100  1.0
  O  O12  1  0.84361600  0.32386000  0.60741500  1.0
  O  O13  1  0.51627700  0.51627700  0.32498800  1.0
  O  O14  1  0.66711900  0.66711900  0.10858700  1.0
  O  O15  1  0.99989400  0.99989400  0.30866500  1.0
  O  O16  1  0.00151700  0.00151700  0.81136000  1.0
  O  O17  1  0.32386000  0.84361600  0.60741500  1.0
  O  O18  1  0.96141800  0.51518500  0.33352100  1.0
  O  O19  1  0.51518500  0.96141800  0.33352100  1.0
  O  O20  1  0.15909300  0.15909300  0.10789700  1.0
  O  O21  1  0.84185400  0.84185400  0.60514600  1.0
  O  O22  1  0.47593200  0.03614500  0.83135600  1.0
  O  O23  1  0.03614500  0.47593200  0.83135600  1.0
  O  O24  1  0.33401800  0.33401800  0.60807200  1.0
  O  O25  1  0.68075000  0.16003400  0.10277000  1.0
  O  O26  1  0.48224100  0.48224100  0.83322600  1.0
  O  O27  1  0.16003400  0.68075000  0.10277000  1.0

Get direct link