Li4Mn2Co3Cu3O16

High-Entropy Materials HEA

MP-ID: mp-758211 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn2Co3Cu3O16

MP-ID

mp-758211

Elements

Sites

Density

4.7144

g/cm³

Volume

268.07

Å³

Cell a

5.7883

Cell b

5.7883

Cell c

9.2960

α Angle

88.54

β Angle

88.54

γ Angle

59.44

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
19.10	4.6460	100.0	(0,0,0,2)
19.84	4.4752	24.5	(1,1,-2,1)
20.10	4.4186	51.3	(1,0,-1,1)
20.34	4.3667	22.2	(1,1,-2,-1)
20.34	4.3654	45.8	(1,0,-1,-1)
25.73	3.4623	10.0	(1,1,-2,2)
26.03	3.4232	13.3	(1,0,-1,2)
26.42	3.3739	15.3	(1,0,-1,-2)
26.51	3.3625	6.6	(1,1,-2,-2)
33.54	2.6719	8.8	(1,1,-2,3)
33.85	2.6480	18.1	(1,0,-1,3)
34.31	2.6137	15.9	(1,0,-1,-3)
34.46	2.6028	7.9	(1,1,-2,-3)
35.74	2.5124	8.0	(2,2,-4,0)
36.04	2.4918	15.8	(2,0,-2,0)
36.16	2.4842	23.0	(2,1,-3,2)
36.78	2.4434	17.0	(2,2,-4,1)
36.82	2.4414	22.8	(1,-1,0,2)
37.02	2.4284	23.4	(2,1,-3,-2)
37.22	2.4156	29.9	(2,0,-2,1)
37.35	2.4076	15.1	(2,2,-4,-1)
37.50	2.3980	28.3	(2,0,-2,-1)
38.76	2.3230	11.9	(0,0,0,4)
40.31	2.2376	10.9	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.40757

eV/atom

Energy/atom

-6.36560

eV/atom

Energy above Hull

0.1301

eV/atom

Uncorrected Energy

-5.6784

eV/atom

Volume/atom

9.57

Å³

c/a Ratio

1.6060

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.6198

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069460

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

1.2942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9821

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywlf aaacycad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758211

Reference Citation

The crystal structure and related material properties of Li4Mn2Co3Cu3O16 were obtained from the Materials Project database (MP-ID: mp-758211, 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_Li4Mn2Co3Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78825578
_cell_length_b   5.78825578
_cell_length_c   9.29604376
_cell_angle_alpha   88.54085199
_cell_angle_beta   88.54085199
_cell_angle_gamma   59.43668595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Co3Cu3O16
_chemical_formula_sum   'Li4 Mn2 Co3 Cu3 O16'
_cell_volume   268.06750194
_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  0.66338800  0.66338800  0.89641900  1.0
  Li  Li1  1  0.99989500  0.99989500  0.99427300  1.0
  Li  Li2  1  0.99897300  0.99897300  0.49437300  1.0
  Li  Li3  1  0.33822200  0.33822200  0.40188500  1.0
  Mn  Mn4  1  0.67151100  0.67151100  0.49241600  1.0
  Mn  Mn5  1  0.32912300  0.32912300  0.97976600  1.0
  Co  Co6  1  0.83024200  0.83024200  0.21098400  1.0
  Co  Co7  1  0.65971800  0.17103700  0.71333400  1.0
  Co  Co8  1  0.17103700  0.65971800  0.71333400  1.0
  Cu  Cu9  1  0.83138200  0.33979400  0.21386200  1.0
  Cu  Cu10  1  0.33979400  0.83138200  0.21386200  1.0
  Cu  Cu11  1  0.16843500  0.16843500  0.71186600  1.0
  O  O12  1  0.82922200  0.33099600  0.59300400  1.0
  O  O13  1  0.52619900  0.52619900  0.35107100  1.0
  O  O14  1  0.67162200  0.67162200  0.11005400  1.0
  O  O15  1  0.99378400  0.99378400  0.30284500  1.0
  O  O16  1  0.99555900  0.99555900  0.80400300  1.0
  O  O17  1  0.33099600  0.82922200  0.59300400  1.0
  O  O18  1  0.96470000  0.53641300  0.34469400  1.0
  O  O19  1  0.53641300  0.96470000  0.34469400  1.0
  O  O20  1  0.16431300  0.16431300  0.09352100  1.0
  O  O21  1  0.83473800  0.83473800  0.60137100  1.0
  O  O22  1  0.48773700  0.03795500  0.84290800  1.0
  O  O23  1  0.03795500  0.48773700  0.84290800  1.0
  O  O24  1  0.33766900  0.33766900  0.61315900  1.0
  O  O25  1  0.66323800  0.15176900  0.09841000  1.0
  O  O26  1  0.47972300  0.47972300  0.83722600  1.0
  O  O27  1  0.15176900  0.66323800  0.09841000  1.0

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