Li3Mn3FeO8

High-Entropy Materials HEA

MP-ID: mp-759910 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Li3Mn3FeO8

MP-ID

mp-759910

Elements

Sites

Density

4.5256

g/cm³

Volume

271.14

Å³

Cell a

5.7345

Cell b

5.7345

Cell c

9.5209

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.64	4.7604	62.2	(0,0,0,2)
20.17	4.4032	100.0	(1,0,-1,1)
25.93	3.4366	40.0	(1,0,-1,2)
33.51	2.6742	42.4	(1,0,-1,3)
36.17	2.4831	19.9	(2,0,-2,0)
36.59	2.4561	53.2	(2,-1,-1,2)
37.43	2.4027	59.9	(2,0,-2,1)
37.80	2.3802	7.6	(0,0,0,4)
40.99	2.2016	44.1	(2,0,-2,2)
42.10	2.1464	1.1	(1,0,-1,4)
46.43	1.9556	77.2	(2,0,-2,3)
49.49	1.8416	9.9	(3,-1,-2,1)
49.79	1.8314	4.8	(2,-1,-1,4)
52.40	1.7462	6.5	(3,-1,-2,2)
52.40	1.7462	3.3	(2,1,-3,2)
53.31	1.7183	29.3	(2,0,-2,4)
57.00	1.6156	23.4	(3,-1,-2,3)
58.13	1.5868	2.1	(0,0,0,6)
59.08	1.5636	11.9	(3,0,-3,2)
61.33	1.5115	2.2	(1,0,-1,6)
61.35	1.5110	50.0	(2,0,-2,5)
65.06	1.4336	46.6	(4,-2,-2,0)
67.46	1.3884	4.6	(2,-1,-1,6)
67.46	1.3884	2.3	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-1.91349

eV/atom

Energy/atom

-7.33126

eV/atom

Energy above Hull

0.1588

eV/atom

Uncorrected Energy

-6.4809

eV/atom

Volume/atom

9.04

Å³

c/a Ratio

1.6603

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.118030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

1.3095

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.196%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0688

smaller = more stable mixing

VEC

4.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.009

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefsjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759910

Reference Citation

The crystal structure and related material properties of Li3Mn3FeO8 were obtained from the Materials Project database (MP-ID: mp-759910, 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_Li3Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73448639
_cell_length_b   5.73448639
_cell_length_c   9.52085200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000446
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3FeO8
_chemical_formula_sum   'Li6 Mn6 Fe2 O16'
_cell_volume   271.14117797
_cell_formula_units_Z   2
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  0.16785000  0.83215000  0.44604400  1.0
  Li  Li1  1  0.66430000  0.83215000  0.44604400  1.0
  Li  Li2  1  0.16785000  0.33570000  0.44604400  1.0
  Li  Li3  1  0.83215000  0.66430000  0.94604400  1.0
  Li  Li4  1  0.33570000  0.16785000  0.94604400  1.0
  Li  Li5  1  0.83215000  0.16785000  0.94604400  1.0
  Mn  Mn6  1  0.16602400  0.83397600  0.71525200  1.0
  Mn  Mn7  1  0.66795200  0.83397600  0.71525200  1.0
  Mn  Mn8  1  0.16602400  0.33204800  0.71525200  1.0
  Mn  Mn9  1  0.83397600  0.66795200  0.21525200  1.0
  Mn  Mn10  1  0.33204800  0.16602400  0.21525200  1.0
  Mn  Mn11  1  0.83397600  0.16602400  0.21525200  1.0
  Fe  Fe12  1  0.33333300  0.66666700  0.99642100  1.0
  Fe  Fe13  1  0.66666700  0.33333300  0.49642100  1.0
  O  O14  1  0.00000000  0.00000000  0.82317200  1.0
  O  O15  1  0.00000000  0.00000000  0.32317200  1.0
  O  O16  1  0.15640500  0.84359500  0.09811500  1.0
  O  O17  1  0.48640000  0.97279900  0.83545200  1.0
  O  O18  1  0.68719000  0.84359500  0.09811500  1.0
  O  O19  1  0.33333300  0.66666700  0.60256200  1.0
  O  O20  1  0.02720100  0.51360000  0.83545200  1.0
  O  O21  1  0.48640000  0.51360000  0.83545200  1.0
  O  O22  1  0.84359500  0.68719000  0.59811500  1.0
  O  O23  1  0.15640500  0.31281000  0.09811500  1.0
  O  O24  1  0.51360000  0.48640000  0.33545200  1.0
  O  O25  1  0.97279900  0.48640000  0.33545200  1.0
  O  O26  1  0.66666700  0.33333300  0.10256200  1.0
  O  O27  1  0.31281000  0.15640500  0.59811500  1.0
  O  O28  1  0.51360000  0.02720100  0.33545200  1.0
  O  O29  1  0.84359500  0.15640500  0.59811500  1.0

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