Li5Mn2Cu5O12

High-Entropy Materials HEA

MP-ID: mp-764735 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Mn2Cu5O12

MP-ID

mp-764735

Elements

Sites

Density

4.8530

g/cm³

Volume

223.88

Å³

Cell a

5.0498

Cell b

5.0498

Cell c

9.6241

α Angle

88.89

β Angle

88.89

γ Angle

114.10

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
9.19	9.6181	19.6	(0,0,1)
18.45	4.8090	43.3	(0,0,2)
19.26	4.6075	8.0	(1,0,0)
20.96	4.2376	23.5	(1,-1,0)
21.13	4.2045	22.8	(1,0,1)
21.63	4.1079	43.9	(1,0,-1)
22.93	3.8779	7.5	(1,-1,1)
26.39	3.3777	4.2	(1,0,2)
27.20	3.2785	5.2	(1,0,-2)
27.83	3.2060	2.4	(0,0,3)
28.07	3.1794	11.7	(1,-1,2)
32.62	2.7448	8.1	(1,1,0)
33.57	2.6692	10.5	(1,0,3)
33.64	2.6646	1.0	(1,1,1)
34.29	2.6150	1.8	(1,1,-1)
34.56	2.5956	19.3	(1,0,-3)
35.10	2.5567	1.7	(1,-1,3)
35.75	2.5119	2.1	(2,-1,0)
36.83	2.4401	10.8	(2,-1,1)
37.13	2.4212	17.9	(1,1,2)
37.14	2.4208	37.0	(2,-1,-1)
37.40	2.4045	18.9	(0,0,4)
38.33	2.3482	78.4	(1,1,-2)
39.10	2.3038	12.5	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.56620

eV/atom

Energy/atom

-6.05538

eV/atom

Energy above Hull

0.0799

eV/atom

Uncorrected Energy

-5.5729

eV/atom

Volume/atom

9.33

Å³

c/a Ratio

1.9059

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9936

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035700

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

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

1.9500

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.264%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0348

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.735

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyzdf aaaefopx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764735

Reference Citation

The crystal structure and related material properties of Li5Mn2Cu5O12 were obtained from the Materials Project database (MP-ID: mp-764735, 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_Li5Mn2Cu5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04979240
_cell_length_b   5.04979240
_cell_length_c   9.62414019
_cell_angle_alpha   88.89238755
_cell_angle_beta   88.89238755
_cell_angle_gamma   114.10176266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn2Cu5O12
_chemical_formula_sum   'Li5 Mn2 Cu5 O12'
_cell_volume   223.88265400
_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  0.83802700  0.66989200  0.25630700  1.0
  Li  Li1  1  0.67480700  0.84927400  0.74358200  1.0
  Li  Li2  1  0.33010800  0.16197300  0.74369300  1.0
  Li  Li3  1  0.15072600  0.32519300  0.25641800  1.0
  Li  Li4  1  0.08452500  0.91547500  0.50000000  1.0
  Mn  Mn5  1  0.75385900  0.24614100  0.50000000  1.0
  Mn  Mn6  1  0.25194500  0.74805500  0.00000000  1.0
  Cu  Cu7  1  0.91967100  0.08032900  0.00000000  1.0
  Cu  Cu8  1  0.00330300  0.50849800  0.74712000  1.0
  Cu  Cu9  1  0.49150200  0.99669700  0.25288000  1.0
  Cu  Cu10  1  0.58261400  0.41738600  0.00000000  1.0
  Cu  Cu11  1  0.41520700  0.58479300  0.50000000  1.0
  O  O12  1  0.00875900  0.20502600  0.63335600  1.0
  O  O13  1  0.79497400  0.99124100  0.36664400  1.0
  O  O14  1  0.92334000  0.42176000  0.09652000  1.0
  O  O15  1  0.57824000  0.07666000  0.90348000  1.0
  O  O16  1  0.69285800  0.51792200  0.62305800  1.0
  O  O17  1  0.48207800  0.30714200  0.37694200  1.0
  O  O18  1  0.51134000  0.69044300  0.12712000  1.0
  O  O19  1  0.30955700  0.48866000  0.87288000  1.0
  O  O20  1  0.43273000  0.91862100  0.59621300  1.0
  O  O21  1  0.08137900  0.56727000  0.40378700  1.0
  O  O22  1  0.19152300  0.00307000  0.12983800  1.0
  O  O23  1  0.99693000  0.80847700  0.87016200  1.0

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