Li4Mn2Fe3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-774612 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn2Fe3Cu3O16

MP-ID

mp-774612

Elements

Sites

Density

4.4572

g/cm³

Volume

280.09

Å³

Cell a

5.8573

Cell b

5.8660

Cell c

9.4206

α Angle

89.99

β Angle

90.15

γ Angle

120.08

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
17.50	5.0684	1.0	(1,0,-1,0)
18.84	4.7103	100.0	(0,0,0,2)
19.85	4.4733	28.0	(1,-1,0,-1)
19.86	4.4708	28.1	(0,1,-1,-1)
19.87	4.4687	30.7	(1,0,-1,-1)
19.87	4.4673	25.9	(1,-1,0,1)
19.88	4.4663	26.0	(0,1,-1,1)
19.92	4.4582	23.6	(1,0,-1,1)
25.78	3.4563	8.5	(1,-1,0,-2)
25.78	3.4552	9.3	(1,0,-1,-2)
25.79	3.4548	8.4	(0,1,-1,-2)
25.82	3.4507	8.5	(1,-1,0,2)
25.82	3.4506	8.7	(0,1,-1,2)
25.86	3.4455	9.4	(1,0,-1,2)
33.53	2.6728	9.2	(1,-1,0,-3)
33.53	2.6728	8.8	(1,0,-1,-3)
33.54	2.6719	9.2	(0,1,-1,-3)
33.58	2.6690	9.4	(0,1,-1,3)
33.58	2.6689	9.5	(1,-1,0,3)
33.62	2.6660	9.8	(1,0,-1,3)
35.35	2.5392	8.7	(2,-2,0,0)
35.37	2.5380	8.7	(0,2,-2,0)
35.42	2.5342	8.7	(2,0,-2,0)
36.07	2.4900	13.0	(1,-2,1,-2)

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Energy Properties

Formation Energy/atom

-1.54537

eV/atom

Energy/atom

-6.64661

eV/atom

Energy above Hull

0.0750

eV/atom

Uncorrected Energy

-5.8932

eV/atom

Volume/atom

10.00

Å³

c/a Ratio

1.6084

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.6768

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.077390

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

29.4344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9862

smaller = more stable mixing

VEC

4.964

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.194

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjrv aaaecnvo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774612

Reference Citation

The crystal structure and related material properties of Li4Mn2Fe3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-774612, 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_Li4Mn2Fe3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85727726
_cell_length_b   5.86602310
_cell_length_c   9.42063509
_cell_angle_alpha   89.98708867
_cell_angle_beta   90.14618379
_cell_angle_gamma   120.08143481
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Fe3Cu3O16
_chemical_formula_sum   'Li4 Mn2 Fe3 Cu3 O16'
_cell_volume   280.08617063
_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  0.32141800  0.66068700  0.89917100  1.0
  Li  Li1  1  0.00357500  0.00194400  0.99413800  1.0
  Li  Li2  1  0.01577600  0.00792300  0.49119500  1.0
  Li  Li3  1  0.66342800  0.33172500  0.39720000  1.0
  Mn  Mn4  1  0.33751700  0.66884000  0.48485000  1.0
  Mn  Mn5  1  0.66404000  0.33193300  0.98498900  1.0
  Fe  Fe6  1  0.66186800  0.83091000  0.21320100  1.0
  Fe  Fe7  1  0.83011400  0.65998000  0.71293900  1.0
  Fe  Fe8  1  0.83009600  0.17009200  0.71292200  1.0
  Cu  Cu9  1  0.17124200  0.82965500  0.21259700  1.0
  Cu  Cu10  1  0.17086700  0.34147000  0.21213300  1.0
  Cu  Cu11  1  0.34181900  0.17091600  0.71158800  1.0
  O  O12  1  0.16432700  0.82445200  0.59403100  1.0
  O  O13  1  0.04294000  0.52174500  0.34896000  1.0
  O  O14  1  0.32230800  0.66100100  0.10786000  1.0
  O  O15  1  0.01478600  0.00758900  0.30128700  1.0
  O  O16  1  0.01184000  0.00586600  0.80441000  1.0
  O  O17  1  0.16437800  0.33976300  0.59403100  1.0
  O  O18  1  0.48201600  0.96080800  0.34839900  1.0
  O  O19  1  0.48215200  0.52131600  0.34857200  1.0
  O  O20  1  0.33527400  0.16733800  0.09462900  1.0
  O  O21  1  0.66460500  0.83233900  0.59603500  1.0
  O  O22  1  0.51845800  0.48167500  0.85010300  1.0
  O  O23  1  0.51843900  0.03692600  0.85009000  1.0
  O  O24  1  0.65890200  0.32950900  0.60448300  1.0
  O  O25  1  0.82570100  0.66120900  0.09542100  1.0
  O  O26  1  0.95660700  0.47828300  0.84729100  1.0
  O  O27  1  0.82550600  0.16440500  0.09531400  1.0

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