Li5Mn7Fe3O20

High-Entropy Materials HEA

MP-ID: mp-775954 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li5Mn7Fe3O20

MP-ID

mp-775954

Elements

Sites

Density

4.3749

g/cm³

Volume

688.37

Å³

Cell a

5.7903

Cell b

5.7680

Cell c

24.0595

α Angle

89.74

β Angle

96.94

γ Angle

120.13

Space Group

C2/m

Point Group

2/m

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
18.62	4.7664	100.0	(0,0,5)
18.76	4.7305	91.7	(1,-1,-2)
18.77	4.7287	91.6	(1,0,1)
18.87	4.7039	87.2	(0,1,-2)
36.14	2.4855	13.8	(0,1,8)
36.20	2.4817	14.7	(1,0,-9)
36.21	2.4807	14.7	(1,-1,8)
36.30	2.4750	14.2	(2,-1,-6)
36.31	2.4738	14.2	(2,-1,4)
36.35	2.4717	15.2	(1,-2,-5)
36.36	2.4709	15.2	(1,1,4)
36.44	2.4656	13.5	(2,0,-3)
36.44	2.4655	13.5	(2,-2,1)
36.47	2.4636	14.6	(1,1,-6)
36.48	2.4632	14.6	(1,-2,5)
36.54	2.4589	13.1	(0,2,1)
37.75	2.3832	10.4	(0,0,10)
38.04	2.3652	9.9	(2,-2,-4)
38.06	2.3643	9.8	(2,0,2)
38.27	2.3520	9.5	(0,2,-4)
44.19	2.0496	66.6	(0,2,6)
44.20	2.0493	66.6	(2,0,-8)
44.21	2.0485	66.5	(2,-2,6)
48.06	1.8932	3.7	(1,-1,-12)

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Energy Properties

Formation Energy/atom

-1.93110

eV/atom

Energy/atom

-7.58962

eV/atom

Energy above Hull

0.0689

eV/atom

Uncorrected Energy

-6.6701

eV/atom

Volume/atom

9.83

Å³

c/a Ratio

4.1552

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

76.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.110410

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

1.1302

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3968

J/mol·K

Ω Parameter

1.8938

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.207%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0241

smaller = more stable mixing

VEC

4.514

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.755

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8153

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegfba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775954

Reference Citation

The crystal structure and related material properties of Li5Mn7Fe3O20 were obtained from the Materials Project database (MP-ID: mp-775954, 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_Li5Mn7Fe3O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79025087
_cell_length_b   5.76801845
_cell_length_c   24.05949842
_cell_angle_alpha   89.74308635
_cell_angle_beta   96.94174013
_cell_angle_gamma   120.13425243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Mn7Fe3O20
_chemical_formula_sum   'Li10 Mn14 Fe6 O40'
_cell_volume   688.37417878
_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  0.85219500  0.67835600  0.02683600  1.0
  Li  Li1  1  0.95427200  0.72538100  0.17367100  1.0
  Li  Li2  1  0.65475000  0.08027600  0.22628200  1.0
  Li  Li3  1  0.25443500  0.87886500  0.62620800  1.0
  Li  Li4  1  0.45556600  0.48226100  0.42786600  1.0
  Li  Li5  1  0.74405100  0.11821700  0.37385500  1.0
  Li  Li6  1  0.55204700  0.52504500  0.57536300  1.0
  Li  Li7  1  0.35071300  0.92128200  0.77510500  1.0
  Li  Li8  1  0.04883400  0.27395700  0.82457600  1.0
  Li  Li9  1  0.15058700  0.32465400  0.97327500  1.0
  Mn  Mn10  1  0.40448600  0.70281700  0.10127200  1.0
  Mn  Mn11  1  0.40437800  0.20271200  0.10160800  1.0
  Mn  Mn12  1  0.19891200  0.60128500  0.29853600  1.0
  Mn  Mn13  1  0.69750800  0.60023500  0.29813600  1.0
  Mn  Mn14  1  0.90532300  0.20263700  0.10140200  1.0
  Mn  Mn15  1  0.19761500  0.10110000  0.29857600  1.0
  Mn  Mn16  1  0.00265400  0.00397200  0.50169500  1.0
  Mn  Mn17  1  0.09995900  0.79691300  0.89879900  1.0
  Mn  Mn18  1  0.49919100  0.00101600  0.50214500  1.0
  Mn  Mn19  1  0.29823400  0.39850900  0.69995100  1.0
  Mn  Mn20  1  0.59980300  0.79969400  0.89852600  1.0
  Mn  Mn21  1  0.79905000  0.39973500  0.70009000  1.0
  Mn  Mn22  1  0.69830200  0.59818800  0.79920900  1.0
  Mn  Mn23  1  0.90018800  0.19988700  0.60101500  1.0
  Fe  Fe24  1  0.09731100  0.79094000  0.40160800  1.0
  Fe  Fe25  1  0.50816200  0.01063800  0.99845000  1.0
  Fe  Fe26  1  0.30108100  0.40194600  0.19983100  1.0
  Fe  Fe27  1  0.00044300  0.50311900  0.50209500  1.0
  Fe  Fe28  1  0.79874200  0.89872900  0.70001900  1.0
  Fe  Fe29  1  0.59717900  0.29764100  0.89848000  1.0
  O  O30  1  0.23499600  0.86721600  0.05710500  1.0
  O  O31  1  0.69343700  0.86845200  0.05677600  1.0
  O  O32  1  0.00359700  0.75451600  0.25624800  1.0
  O  O33  1  0.21017000  0.35528100  0.05868000  1.0
  O  O34  1  0.11993500  0.53343300  0.14740800  1.0
  O  O35  1  0.56556600  0.53300600  0.14782900  1.0
  O  O36  1  0.36543300  0.93463800  0.34332600  1.0
  O  O37  1  0.11934900  0.08663900  0.14786100  1.0
  O  O38  1  0.48274400  0.71750500  0.25201600  1.0
  O  O39  1  0.69470300  0.32825800  0.05705400  1.0
  O  O40  1  0.03789100  0.27134300  0.25201000  1.0
  O  O41  1  0.48194600  0.26981200  0.25206800  1.0
  O  O42  1  0.29374000  0.66800200  0.45834500  1.0
  O  O43  1  0.19605100  0.85179600  0.54418300  1.0
  O  O44  1  0.60003700  0.05009300  0.14356800  1.0
  O  O45  1  0.39354800  0.44866700  0.34119000  1.0
  O  O46  1  0.90860500  0.93356900  0.34304000  1.0
  O  O47  1  0.90537200  0.47199700  0.34265800  1.0
  O  O48  1  0.71703600  0.88556600  0.54946700  1.0
  O  O49  1  0.16245800  0.33324200  0.54961400  1.0
  O  O50  1  0.83216400  0.67124700  0.45781200  1.0
  O  O51  1  0.08483900  0.51742300  0.65308200  1.0
  O  O52  1  0.29332400  0.13013300  0.45784500  1.0
  O  O53  1  0.08435500  0.06926100  0.65305900  1.0
  O  O54  1  0.51249600  0.72739300  0.74680500  1.0
  O  O55  1  0.80417300  0.15264000  0.46002000  1.0
  O  O56  1  0.71654300  0.33030800  0.54963000  1.0
  O  O57  1  0.60280200  0.54930600  0.65855000  1.0
  O  O58  1  0.40249500  0.94891600  0.85665600  1.0
  O  O59  1  0.31095600  0.67341200  0.94296200  1.0
  O  O60  1  0.51311800  0.28012600  0.74679200  1.0
  O  O61  1  0.96100300  0.72872500  0.74711700  1.0
  O  O62  1  0.63851700  0.07070700  0.65312700  1.0
  O  O63  1  0.88356500  0.91308100  0.85086900  1.0
  O  O64  1  0.43613700  0.46919900  0.85094800  1.0
  O  O65  1  0.88078100  0.46751100  0.85086100  1.0
  O  O66  1  0.99421900  0.24942300  0.74158000  1.0
  O  O67  1  0.79448900  0.64836900  0.94060900  1.0
  O  O68  1  0.30454500  0.13046100  0.94284200  1.0
  O  O69  1  0.77259900  0.13431900  0.94197900  1.0

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