Li4Mn2Cr3Co3O16

High-Entropy Materials HEA

MP-ID: mp-758129 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn2Cr3Co3O16

MP-ID

mp-758129

Elements

Sites

Density

4.5294

g/cm³

Volume

266.31

Å³

Cell a

5.7461

Cell b

5.7461

Cell c

9.2837

α Angle

89.86

β Angle

89.86

γ Angle

60.32

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
17.85	4.9681	1.3	(1,1,-2,0)
19.12	4.6419	100.0	(0,0,0,2)
20.18	4.3995	57.1	(1,0,-1,1)
20.21	4.3943	53.9	(1,0,-1,-1)
20.25	4.3855	29.5	(1,1,-2,1)
20.30	4.3752	25.0	(1,1,-2,-1)
26.20	3.4019	17.3	(1,0,-1,2)
26.23	3.3970	16.6	(1,0,-1,-2)
26.24	3.3966	10.2	(1,1,-2,2)
26.31	3.3870	7.7	(1,1,-2,-2)
34.06	2.6319	16.9	(1,0,-1,3)
34.09	2.6300	7.8	(1,1,-2,3)
34.11	2.6286	18.6	(1,0,-1,-3)
34.18	2.6233	9.7	(1,1,-2,-3)
35.98	2.4962	15.7	(2,0,-2,0)
36.16	2.4841	8.1	(2,2,-4,0)
36.66	2.4515	28.2	(1,-1,0,2)
36.75	2.4456	26.5	(2,1,-3,2)
36.83	2.4402	29.1	(2,1,-3,-2)
37.29	2.4114	27.8	(2,0,-2,1)
37.32	2.4097	27.5	(2,0,-2,-1)
37.45	2.4014	14.9	(2,2,-4,1)
37.51	2.3979	13.1	(2,2,-4,-1)
38.80	2.3209	10.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-1.89610

eV/atom

Energy/atom

-7.44919

eV/atom

Energy above Hull

0.0760

eV/atom

Uncorrected Energy

-6.5478

eV/atom

Volume/atom

9.51

Å³

c/a Ratio

1.6157

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048820

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

1.1046

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0035

smaller = more stable mixing

VEC

4.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.975

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywlk aaaefkll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758129

Reference Citation

The crystal structure and related material properties of Li4Mn2Cr3Co3O16 were obtained from the Materials Project database (MP-ID: mp-758129, 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_Li4Mn2Cr3Co3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74605632
_cell_length_b   5.74605632
_cell_length_c   9.28373366
_cell_angle_alpha   89.85889219
_cell_angle_beta   89.85889219
_cell_angle_gamma   60.32211743
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Cr3Co3O16
_chemical_formula_sum   'Li4 Mn2 Cr3 Co3 O16'
_cell_volume   266.31267135
_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  0.33119100  0.33119100  0.10546700  1.0
  Li  Li1  1  0.00854600  0.00854600  0.00492300  1.0
  Li  Li2  1  0.00760500  0.00760500  0.50297600  1.0
  Li  Li3  1  0.66516600  0.66516600  0.59965700  1.0
  Mn  Mn4  1  0.33049500  0.33049500  0.51391300  1.0
  Mn  Mn5  1  0.66515300  0.66515300  0.01745100  1.0
  Cr  Cr6  1  0.65977900  0.17156200  0.78861800  1.0
  Cr  Cr7  1  0.17156200  0.65977900  0.78861800  1.0
  Cr  Cr8  1  0.83106100  0.83106100  0.29139600  1.0
  Co  Co9  1  0.17093600  0.17093600  0.78696500  1.0
  Co  Co10  1  0.83093300  0.34164100  0.28629600  1.0
  Co  Co11  1  0.34164100  0.83093300  0.28629600  1.0
  O  O12  1  0.66980400  0.16206000  0.39785200  1.0
  O  O13  1  0.47934100  0.47934100  0.65433600  1.0
  O  O14  1  0.33019800  0.33019800  0.89803400  1.0
  O  O15  1  0.00397500  0.00397500  0.69131300  1.0
  O  O16  1  0.00393100  0.00393100  0.19261400  1.0
  O  O17  1  0.16206000  0.66980400  0.39785200  1.0
  O  O18  1  0.47443500  0.03976100  0.65744800  1.0
  O  O19  1  0.03976100  0.47443500  0.65744800  1.0
  O  O20  1  0.83467500  0.83467500  0.90143300  1.0
  O  O21  1  0.16691300  0.16691300  0.39726400  1.0
  O  O22  1  0.95673600  0.52149400  0.15888100  1.0
  O  O23  1  0.52149400  0.95673600  0.15888100  1.0
  O  O24  1  0.66285400  0.66285400  0.39311700  1.0
  O  O25  1  0.83626700  0.33464800  0.90062500  1.0
  O  O26  1  0.51978800  0.51978800  0.16287500  1.0
  O  O27  1  0.33464800  0.83626700  0.90062500  1.0

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