Li8Mn(FeO4)3

High-Entropy Materials HEA

MP-ID: mp-766973 · Space group: P2 (#3)

Materials Project API

Basic Information

Formula

Li8Mn(FeO4)3

MP-ID

mp-766973

Elements

Sites

Density

3.6840

g/cm³

Volume

211.85

Å³

Cell a

8.5466

Cell b

4.9490

Cell c

5.0087

α Angle

89.54

β Angle

90.00

γ Angle

90.00

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
20.55	4.3212	100.0	(1,0,1)
20.74	4.2827	40.7	(1,1,0)
20.79	4.2733	11.6	(2,0,0)
32.88	2.7236	27.0	(2,1,1)
33.05	2.7106	25.0	(2,1,-1)
35.86	2.5043	2.1	(0,0,2)
36.31	2.4744	8.4	(0,2,0)
36.39	2.4690	16.6	(3,1,0)
40.53	2.2256	4.9	(0,2,1)
40.68	2.2181	10.9	(3,1,1)
40.81	2.2114	5.2	(0,2,-1)
40.81	2.2110	10.0	(3,1,-1)
41.65	2.1684	3.7	(1,1,2)
41.81	2.1606	2.6	(2,0,2)
41.92	2.1553	3.5	(1,1,-2)
41.95	2.1538	9.6	(1,2,1)
42.20	2.1413	1.2	(2,2,0)
42.21	2.1409	9.0	(1,2,-1)
42.30	2.1367	2.5	(4,0,0)
49.87	1.8285	3.8	(4,1,1)
49.99	1.8246	4.2	(4,1,-1)
51.73	1.7673	12.2	(0,2,2)
51.90	1.7617	22.7	(3,1,2)
52.13	1.7547	23.1	(3,1,-2)

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Energy Properties

Formation Energy/atom

-1.88080

eV/atom

Energy/atom

-6.43160

eV/atom

Energy above Hull

0.0727

eV/atom

Uncorrected Energy

-5.7366

eV/atom

Volume/atom

8.83

Å³

c/a Ratio

0.5861

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1051

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1880

J/mol·K

Ω Parameter

48.0545

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.868%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1314

smaller = more stable mixing

VEC

3.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.090

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7972

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfao aaaeaklk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766973

Reference Citation

The crystal structure and related material properties of Li8Mn(FeO4)3 were obtained from the Materials Project database (MP-ID: mp-766973, 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_Li8Mn(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54662100
_cell_length_b   4.94898100
_cell_length_c   5.00874218
_cell_angle_alpha   89.53749849
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Mn(FeO4)3
_chemical_formula_sum   'Li8 Mn1 Fe3 O12'
_cell_volume   211.84819124
_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  0.58252500  0.00000000  0.00000000  1.0
  Li  Li1  1  0.26824900  0.00000000  0.00000000  1.0
  Li  Li2  1  0.93332100  0.00000000  0.50000000  1.0
  Li  Li3  1  0.24446000  0.00000000  0.50000000  1.0
  Li  Li4  1  0.74420300  0.50000000  0.00000000  1.0
  Li  Li5  1  0.43022800  0.50000000  0.00000000  1.0
  Li  Li6  1  0.08296600  0.50000000  0.50000000  1.0
  Li  Li7  1  0.76799500  0.50000000  0.50000000  1.0
  Mn  Mn8  1  0.09675100  0.50000000  0.00000000  1.0
  Fe  Fe9  1  0.91791500  0.00000000  0.00000000  1.0
  Fe  Fe10  1  0.59899000  0.00000000  0.50000000  1.0
  Fe  Fe11  1  0.41332600  0.50000000  0.50000000  1.0
  O  O12  1  0.25293700  0.35227400  0.24327700  1.0
  O  O13  1  0.93206700  0.32498100  0.21358500  1.0
  O  O14  1  0.58539600  0.31833900  0.28014700  1.0
  O  O15  1  0.43103200  0.17728500  0.71800400  1.0
  O  O16  1  0.08298900  0.18107000  0.78081500  1.0
  O  O17  1  0.75840000  0.14443200  0.74765200  1.0
  O  O18  1  0.75840000  0.85556800  0.25234800  1.0
  O  O19  1  0.08298900  0.81893000  0.21918500  1.0
  O  O20  1  0.43103200  0.82271500  0.28199600  1.0
  O  O21  1  0.58539600  0.68166100  0.71985300  1.0
  O  O22  1  0.93206700  0.67501900  0.78641500  1.0
  O  O23  1  0.25293700  0.64772600  0.75672300  1.0

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