Li3Mn3FeO8

High-Entropy Materials HEA

MP-ID: mp-863333 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3Mn3FeO8

MP-ID

mp-863333

Elements

Sites

Density

4.5112

g/cm³

Volume

136.00

Å³

Cell a

5.8812

Cell b

5.8812

Cell c

5.8812

α Angle

57.63

β Angle

57.63

γ Angle

57.63

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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 20)

2θ	d (Å)	I	hkl
18.16	4.8863	100.0	(1,1,1)
36.79	2.4431	4.1	(2,2,2)
37.13	2.4211	33.4	(1,1,-1)
38.68	2.3277	9.3	(2,0,0)
44.42	2.0395	62.2	(2,2,0)
48.36	1.8822	10.7	(3,1,1)
56.50	1.6288	1.6	(3,3,3)
57.88	1.5932	13.6	(3,3,1)
63.34	1.4684	5.6	(2,2,4)
63.34	1.4684	11.3	(4,2,2)
65.90	1.4173	16.0	(2,0,-2)
68.99	1.3612	11.9	(3,1,-1)
75.55	1.2586	2.2	(4,4,2)
77.93	1.2259	3.4	(4,2,0)
78.14	1.2231	3.2	(3,-1,-1)
78.26	1.2216	2.5	(4,4,4)
79.11	1.2106	1.5	(2,2,-2)
82.33	1.1712	5.0	(5,3,3)
82.96	1.1639	7.4	(4,0,0)
85.83	1.1322	1.9	(3,3,-1)

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Energy Properties

Formation Energy/atom

-1.88772

eV/atom

Energy/atom

-7.30549

eV/atom

Energy above Hull

0.1846

eV/atom

Uncorrected Energy

-6.4551

eV/atom

Volume/atom

9.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.117640

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)

aaaefkbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-863333

Reference Citation

The crystal structure and related material properties of Li3Mn3FeO8 were obtained from the Materials Project database (MP-ID: mp-863333, 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   5.88123427
_cell_length_b   5.88123427
_cell_length_c   5.88123445
_cell_angle_alpha   57.62850109
_cell_angle_beta   57.62850109
_cell_angle_gamma   57.62850182
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Mn3FeO8
_chemical_formula_sum   'Li3 Mn3 Fe1 O8'
_cell_volume   136.00311581
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.50000000  0.00000000  0.00000000  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn4  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn5  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.25823900  0.25823900  0.25823900  1.0
  O  O8  1  0.76222300  0.25897300  0.76222300  1.0
  O  O9  1  0.25897300  0.76222300  0.76222300  1.0
  O  O10  1  0.74176100  0.74176100  0.74176100  1.0
  O  O11  1  0.76222300  0.76222300  0.25897300  1.0
  O  O12  1  0.23777700  0.74102700  0.23777700  1.0
  O  O13  1  0.74102700  0.23777700  0.23777700  1.0
  O  O14  1  0.23777700  0.23777700  0.74102700  1.0

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