Li4Mn3Fe5O16

High-Entropy Materials HEA

MP-ID: mp-772071 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Fe5O16

MP-ID

mp-772071

Elements

Sites

Density

4.2721

g/cm³

Volume

282.89

Å³

Cell a

5.8524

Cell b

5.8524

Cell c

9.5403

α Angle

89.83

β Angle

89.83

γ Angle

59.97

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
18.60	4.7701	100.0	(0,0,0,2)
19.81	4.4827	26.0	(1,1,-2,1)
19.83	4.4779	52.3	(1,0,-1,1)
19.86	4.4717	50.1	(1,0,-1,-1)
19.86	4.4702	23.2	(1,1,-2,-1)
25.60	3.4798	9.2	(1,1,-2,2)
25.63	3.4760	16.5	(1,0,-1,2)
25.67	3.4702	16.5	(1,0,-1,-2)
25.69	3.4680	7.2	(1,1,-2,-2)
33.21	2.6980	10.0	(1,1,-2,3)
33.24	2.6956	19.3	(1,0,-1,3)
33.29	2.6915	19.2	(1,0,-1,-3)
33.31	2.6898	9.4	(1,1,-2,-3)
35.42	2.5346	7.5	(2,2,-4,0)
35.43	2.5334	15.2	(2,0,-2,0)
35.96	2.4975	27.6	(2,1,-3,2)
36.02	2.4934	28.8	(1,-1,0,2)
36.06	2.4910	28.7	(2,1,-3,-2)
36.66	2.4516	13.6	(2,2,-4,1)
36.69	2.4495	25.6	(2,0,-2,1)
36.72	2.4475	14.4	(2,2,-4,-1)
36.72	2.4475	27.9	(2,0,-2,-1)
37.72	2.3851	9.8	(0,0,0,4)
40.24	2.2414	10.2	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

-1.84915

eV/atom

Energy/atom

-7.44341

eV/atom

Energy above Hull

0.0496

eV/atom

Uncorrected Energy

-6.4693

eV/atom

Volume/atom

10.10

Å³

c/a Ratio

1.6302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.116650

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

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

7.7218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0011

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.718

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuhwb aaaebydm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772071

Reference Citation

The crystal structure and related material properties of Li4Mn3Fe5O16 were obtained from the Materials Project database (MP-ID: mp-772071, 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_Li4Mn3Fe5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85239261
_cell_length_b   5.85239261
_cell_length_c   9.54030578
_cell_angle_alpha   89.83182832
_cell_angle_beta   89.83182832
_cell_angle_gamma   59.96845550
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Fe5O16
_chemical_formula_sum   'Li4 Mn3 Fe5 O16'
_cell_volume   282.89104861
_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  0.66947500  0.66947500  0.89143200  1.0
  Li  Li1  1  0.99833800  0.99833800  0.99613900  1.0
  Li  Li2  1  0.00076700  0.00076700  0.49751900  1.0
  Li  Li3  1  0.33383700  0.33383700  0.39269400  1.0
  Mn  Mn4  1  0.82985000  0.82985000  0.21482300  1.0
  Mn  Mn5  1  0.66224600  0.16900300  0.71488300  1.0
  Mn  Mn6  1  0.16900300  0.66224600  0.71488300  1.0
  Fe  Fe7  1  0.82950300  0.33878900  0.21453000  1.0
  Fe  Fe8  1  0.66387900  0.66387900  0.49263700  1.0
  Fe  Fe9  1  0.33878900  0.82950300  0.21453000  1.0
  Fe  Fe10  1  0.16958600  0.16958600  0.71384000  1.0
  Fe  Fe11  1  0.33065200  0.33065200  0.98898300  1.0
  O  O12  1  0.83800400  0.32228200  0.60364300  1.0
  O  O13  1  0.51784200  0.51784200  0.34144400  1.0
  O  O14  1  0.67204900  0.67204900  0.10271600  1.0
  O  O15  1  0.99411500  0.99411500  0.31137300  1.0
  O  O16  1  0.99689200  0.99689200  0.80905900  1.0
  O  O17  1  0.32228200  0.83800400  0.60364300  1.0
  O  O18  1  0.96417400  0.52679900  0.33827800  1.0
  O  O19  1  0.52679900  0.96417400  0.33827800  1.0
  O  O20  1  0.16257300  0.16257300  0.09812000  1.0
  O  O21  1  0.83870800  0.83870800  0.60395700  1.0
  O  O22  1  0.48384300  0.03909200  0.83322800  1.0
  O  O23  1  0.03909200  0.48384300  0.83322800  1.0
  O  O24  1  0.33775000  0.33775000  0.60891400  1.0
  O  O25  1  0.67169600  0.15555600  0.10052400  1.0
  O  O26  1  0.48192100  0.48192100  0.83403000  1.0
  O  O27  1  0.15555600  0.67169600  0.10052400  1.0

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