Li4Mn2Cr3Fe3O16

High-Entropy Materials HEA

MP-ID: mp-754045 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn2Cr3Fe3O16

MP-ID

mp-754045

Elements

Sites

Density

4.1910

g/cm³

Volume

284.15

Å³

Cell a

5.8993

Cell b

5.8993

Cell c

9.4446

α Angle

89.25

β Angle

89.25

γ Angle

59.83

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
18.79	4.7218	100.0	(0,0,0,2)
19.62	4.5246	30.5	(1,1,-2,1)
19.72	4.5017	63.8	(1,0,-1,1)
19.85	4.4736	64.7	(1,0,-1,-1)
19.87	4.4680	33.4	(1,1,-2,-1)
25.49	3.4950	11.0	(1,1,-2,2)
25.61	3.4779	20.0	(1,0,-1,2)
25.81	3.4520	19.2	(1,0,-1,-2)
25.88	3.4431	9.8	(1,1,-2,-2)
33.20	2.6987	10.8	(1,1,-2,3)
33.34	2.6877	19.3	(1,0,-1,3)
33.57	2.6698	19.5	(1,0,-1,-3)
33.66	2.6627	9.6	(1,1,-2,-3)
35.10	2.5563	8.8	(2,2,-4,0)
35.19	2.5501	17.8	(2,0,-2,0)
35.68	2.5162	31.7	(2,1,-3,2)
35.96	2.4971	30.6	(1,-1,0,2)
36.12	2.4870	31.9	(2,1,-3,-2)
36.27	2.4769	15.9	(2,2,-4,1)
36.43	2.4666	29.9	(2,0,-2,1)
36.55	2.4582	15.6	(2,2,-4,-1)
36.57	2.4573	30.4	(2,0,-2,-1)
38.12	2.3609	10.7	(0,0,0,4)
39.85	2.2623	13.3	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.98388

eV/atom

Energy/atom

-7.68018

eV/atom

Energy above Hull

0.0928

eV/atom

Uncorrected Energy

-6.7126

eV/atom

Volume/atom

10.15

Å³

c/a Ratio

1.6010

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.098540

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

3.3768

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.256%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0075

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.969

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfgm aaaeftmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754045

Reference Citation

The crystal structure and related material properties of Li4Mn2Cr3Fe3O16 were obtained from the Materials Project database (MP-ID: mp-754045, 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_Li4Mn2Cr3Fe3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89932339
_cell_length_b   5.89932339
_cell_length_c   9.44459975
_cell_angle_alpha   89.25395407
_cell_angle_beta   89.25395407
_cell_angle_gamma   59.83409772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Cr3Fe3O16
_chemical_formula_sum   'Li4 Mn2 Cr3 Fe3 O16'
_cell_volume   284.14572741
_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  0.66655100  0.66655100  0.10290000  1.0
  Li  Li1  1  0.99695800  0.99695800  0.00570900  1.0
  Li  Li2  1  0.99965000  0.99965000  0.50508700  1.0
  Li  Li3  1  0.33225500  0.33225500  0.60237400  1.0
  Mn  Mn4  1  0.66563500  0.66563500  0.51662200  1.0
  Mn  Mn5  1  0.33230400  0.33230400  0.01621900  1.0
  Cr  Cr6  1  0.34172700  0.82788500  0.78731700  1.0
  Cr  Cr7  1  0.82788500  0.34172700  0.78731700  1.0
  Cr  Cr8  1  0.17071100  0.17071100  0.28761800  1.0
  Fe  Fe9  1  0.83039000  0.83039000  0.78668700  1.0
  Fe  Fe10  1  0.17063300  0.66032800  0.28802800  1.0
  Fe  Fe11  1  0.66032800  0.17063300  0.28802800  1.0
  O  O12  1  0.33653900  0.82942500  0.40361000  1.0
  O  O13  1  0.52008200  0.52008200  0.65979400  1.0
  O  O14  1  0.66330900  0.66330900  0.89616000  1.0
  O  O15  1  0.00196400  0.00196400  0.69254200  1.0
  O  O16  1  0.00153500  0.00153500  0.19339100  1.0
  O  O17  1  0.82942500  0.33653900  0.40361000  1.0
  O  O18  1  0.52018900  0.95569600  0.65461900  1.0
  O  O19  1  0.95569600  0.52018900  0.65461900  1.0
  O  O20  1  0.16413900  0.16413900  0.89889500  1.0
  O  O21  1  0.82993200  0.82993200  0.40213400  1.0
  O  O22  1  0.04173600  0.47478700  0.15341600  1.0
  O  O23  1  0.47478700  0.04173600  0.15341600  1.0
  O  O24  1  0.33115400  0.33115400  0.39591400  1.0
  O  O25  1  0.16593200  0.66240100  0.90247300  1.0
  O  O26  1  0.47686600  0.47686600  0.15168700  1.0
  O  O27  1  0.66240100  0.16593200  0.90247300  1.0

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