Li4Mn2Cu3O10

High-Entropy Materials HEA

MP-ID: mp-849495 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li4Mn2Cu3O10

MP-ID

mp-849495

Elements

Sites

Density

4.4192

g/cm³

Volume

183.47

Å³

Cell a

5.0432

Cell b

5.3874

Cell c

7.6030

α Angle

104.48

β Angle

102.76

γ Angle

105.40

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
12.64	7.0044	100.0	(0,0,1)
18.36	4.8324	77.1	(0,1,-1)
19.19	4.6263	34.4	(1,0,0)
21.46	4.1402	30.3	(1,-1,0)
25.00	3.5615	2.5	(1,-1,-1)
25.35	3.5129	17.0	(0,1,1)
26.79	3.3283	24.2	(1,0,-2)
30.74	2.9086	18.5	(1,1,0)
31.44	2.8451	9.5	(1,1,-2)
33.49	2.6761	7.1	(1,-1,2)
33.54	2.6717	14.1	(1,-1,-2)
34.55	2.5963	9.7	(0,2,-1)
35.11	2.5562	21.8	(1,-2,0)
35.24	2.5465	2.1	(1,-2,1)
36.07	2.4900	1.9	(0,1,2)
36.63	2.4530	1.2	(0,2,0)
36.64	2.4527	8.9	(1,0,2)
36.80	2.4421	3.3	(0,1,-3)
36.91	2.4356	15.1	(2,-1,0)
36.99	2.4304	10.3	(2,0,-1)
37.08	2.4248	7.9	(2,-1,-1)
37.21	2.4162	14.6	(0,2,-2)
37.43	2.4029	13.3	(1,0,-3)
37.82	2.3791	12.5	(1,1,1)

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Energy Properties

Formation Energy/atom

-1.62203

eV/atom

Energy/atom

-6.23976

eV/atom

Energy above Hull

0.0783

eV/atom

Uncorrected Energy

-5.7026

eV/atom

Volume/atom

9.66

Å³

c/a Ratio

1.5076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.526

Element Family

Metalloid-Nonmetal

Solute Fraction

0.474

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1943

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9292

J/mol·K

Ω Parameter

1.6243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.219%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0502

smaller = more stable mixing

VEC

4.789

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.048

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznsd aaadzzdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849495

Reference Citation

The crystal structure and related material properties of Li4Mn2Cu3O10 were obtained from the Materials Project database (MP-ID: mp-849495, 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_Li4Mn2Cu3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04322000
_cell_length_b   5.38735036
_cell_length_c   7.60300376
_cell_angle_alpha   104.48031718
_cell_angle_beta   102.75673425
_cell_angle_gamma   105.40018923
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Cu3O10
_chemical_formula_sum   'Li4 Mn2 Cu3 O10'
_cell_volume   183.47272910
_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  0.22272200  0.89992800  0.39655500  1.0
  Li  Li1  1  0.39583200  0.29294800  0.77648000  1.0
  Li  Li2  1  0.60416800  0.70705200  0.22352000  1.0
  Li  Li3  1  0.77727800  0.10007200  0.60344500  1.0
  Mn  Mn4  1  0.09649200  0.67558300  0.69075200  1.0
  Mn  Mn5  1  0.90350800  0.32441700  0.30924800  1.0
  Cu  Cu6  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.69432000  0.88296800  0.89629600  1.0
  Cu  Cu8  1  0.30568000  0.11703200  0.10370400  1.0
  O  O9  1  0.05370800  0.02565100  0.84145300  1.0
  O  O10  1  0.34074400  0.66327100  0.92439600  1.0
  O  O11  1  0.11608500  0.33072600  0.54824200  1.0
  O  O12  1  0.44722100  0.90574400  0.67769600  1.0
  O  O13  1  0.21472900  0.52121300  0.23622200  1.0
  O  O14  1  0.78527100  0.47878700  0.76377800  1.0
  O  O15  1  0.55277900  0.09425600  0.32230400  1.0
  O  O16  1  0.88391500  0.66927400  0.45175800  1.0
  O  O17  1  0.65925600  0.33672900  0.07560400  1.0
  O  O18  1  0.94629200  0.97434900  0.15854700  1.0

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