Li3Mn2CuO6

High-Entropy Materials HEA

MP-ID: mp-757232 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Mn2CuO6

MP-ID

mp-757232

Elements

Sites

Density

4.1238

g/cm³

Volume

233.75

Å³

Cell a

2.8204

Cell b

7.4940

Cell c

11.4492

α Angle

79.77

β Angle

90.00

γ Angle

79.15

Space Group

C2/m

Point Group

2/m

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
18.13	4.8939	100.0	(0,1,2)
26.76	3.3309	1.2	(0,2,2)
31.72	2.8212	27.1	(0,2,-2)
36.27	2.4767	5.7	(0,1,-4)
36.67	2.4509	11.5	(1,0,2)
36.67	2.4509	11.5	(1,1,-2)
36.73	2.4469	5.5	(0,2,4)
36.91	2.4350	5.0	(1,-1,0)
36.91	2.4350	5.0	(1,2,0)
37.27	2.4129	40.5	(0,3,0)
45.13	2.0089	22.5	(1,0,-4)
45.13	2.0089	22.5	(1,1,4)
45.76	1.9829	6.7	(1,-2,-2)
45.76	1.9828	6.7	(1,3,2)
48.51	1.8767	3.5	(0,0,6)
50.08	1.8215	5.6	(0,4,2)
56.40	1.6313	2.5	(0,3,6)
59.37	1.5568	4.4	(1,-1,-6)
59.37	1.5567	4.4	(1,2,6)
59.60	1.5513	8.2	(1,-2,4)
59.60	1.5512	8.2	(1,3,-4)
60.11	1.5392	2.3	(1,-3,2)
60.12	1.5392	2.3	(1,4,-2)
60.23	1.5366	8.0	(1,-3,-4)

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Energy Properties

Formation Energy/atom

-1.89890

eV/atom

Energy/atom

-6.71871

eV/atom

Energy above Hull

0.0714

eV/atom

Uncorrected Energy

-6.0972

eV/atom

Volume/atom

9.74

Å³

c/a Ratio

4.0595

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0005

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

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

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

1.0091

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.846%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0890

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.009

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhqw aaacvytp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757232

Reference Citation

The crystal structure and related material properties of Li3Mn2CuO6 were obtained from the Materials Project database (MP-ID: mp-757232, 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_Li3Mn2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82037114
_cell_length_b   7.49402176
_cell_length_c   11.44923493
_cell_angle_alpha   79.76654395
_cell_angle_beta   90.00053823
_cell_angle_gamma   79.15477247
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn2CuO6
_chemical_formula_sum   'Li6 Mn4 Cu2 O12'
_cell_volume   233.74714645
_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  0.33346200  0.33312000  0.08337700  1.0
  Li  Li1  1  0.33324400  0.33353500  0.58330000  1.0
  Li  Li2  1  0.01034900  0.97906800  0.25506300  1.0
  Li  Li3  1  0.01033700  0.97909200  0.75506200  1.0
  Li  Li4  1  0.65637500  0.68755400  0.41164800  1.0
  Li  Li5  1  0.65637900  0.68755300  0.91165100  1.0
  Mn  Mn6  1  0.00008900  0.99970800  0.49970900  1.0
  Mn  Mn7  1  0.66656400  0.66699900  0.16702300  1.0
  Mn  Mn8  1  0.00011100  0.99966700  0.99961600  1.0
  Mn  Mn9  1  0.66655900  0.66701500  0.66707700  1.0
  Cu  Cu10  1  0.33324700  0.33336100  0.33317000  1.0
  Cu  Cu11  1  0.33332700  0.33335000  0.83333400  1.0
  O  O12  1  0.51224400  0.97554500  0.88827800  1.0
  O  O13  1  0.51224300  0.97554700  0.38830100  1.0
  O  O14  1  0.15447100  0.69108000  0.27840900  1.0
  O  O15  1  0.15446400  0.69110500  0.77843600  1.0
  O  O16  1  0.17241200  0.65542400  0.05163000  1.0
  O  O17  1  0.17246800  0.65532200  0.55167100  1.0
  O  O18  1  0.49425600  0.01123000  0.61507000  1.0
  O  O19  1  0.49421200  0.01131600  0.11503700  1.0
  O  O20  1  0.82255800  0.35474500  0.22116600  1.0
  O  O21  1  0.82259300  0.35480900  0.72140900  1.0
  O  O22  1  0.84396800  0.31196300  0.44529500  1.0
  O  O23  1  0.84406700  0.31189200  0.94526600  1.0

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