Li4Mn3Fe3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-760290 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Fe3(WO8)2

MP-ID

mp-760290

Elements

Sites

Density

5.5327

g/cm³

Volume

295.27

Å³

Cell a

5.9408

Cell b

5.8567

Cell c

9.7577

α Angle

89.97

β Angle

92.07

γ Angle

119.49

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
17.16	5.1667	30.8	(1,0,0)
17.40	5.0969	16.5	(0,1,0)
17.41	5.0936	16.5	(1,-1,0)
18.20	4.8747	11.3	(0,0,2)
19.11	4.6451	96.8	(1,0,-1)
19.49	4.5543	100.0	(0,1,-1)
19.49	4.5535	99.8	(1,-1,-1)
19.78	4.4893	88.3	(1,0,1)
19.82	4.4804	93.4	(0,1,1)
19.83	4.4766	93.3	(1,-1,1)
24.59	3.6209	33.0	(1,0,-2)
25.02	3.5588	25.9	(1,-1,-2)
25.02	3.5584	25.7	(0,1,-2)
25.54	3.4884	24.0	(0,1,2)
25.55	3.4859	24.1	(1,-1,2)
25.64	3.4749	28.0	(1,0,2)
30.09	2.9700	22.8	(1,1,0)
30.11	2.9680	22.8	(2,-1,0)
30.53	2.9284	22.4	(1,-2,0)
31.92	2.8034	35.9	(1,0,-3)
32.37	2.7658	37.4	(1,-1,-3)
32.38	2.7653	37.4	(0,1,-3)
32.98	2.7158	33.4	(0,1,3)
33.00	2.7143	33.3	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.01096

eV/atom

Energy/atom

-7.92580

eV/atom

Energy above Hull

0.1101

eV/atom

Uncorrected Energy

-6.7958

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

1.6425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9614

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.087930

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

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

3.8548

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9811

smaller = more stable mixing

VEC

4.464

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadyzev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760290

Reference Citation

The crystal structure and related material properties of Li4Mn3Fe3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-760290, 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_Li4Mn3Fe3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94074712
_cell_length_b   5.85671591
_cell_length_c   9.75771736
_cell_angle_alpha   89.97414437
_cell_angle_beta   92.06820538
_cell_angle_gamma   119.49032868
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Fe3(WO8)2
_chemical_formula_sum   'Li4 Mn3 Fe3 W2 O16'
_cell_volume   295.26546145
_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  0.32458000  0.66249000  0.90346900  1.0
  Li  Li1  1  0.01053200  0.00512000  0.98807000  1.0
  Li  Li2  1  0.00728800  0.00363000  0.48994300  1.0
  Li  Li3  1  0.65810400  0.32914700  0.40986600  1.0
  Mn  Mn4  1  0.65992100  0.82990900  0.21043400  1.0
  Mn  Mn5  1  0.82427800  0.65971400  0.71557700  1.0
  Mn  Mn6  1  0.82451300  0.16460900  0.71541200  1.0
  Fe  Fe7  1  0.17011900  0.82225000  0.21897700  1.0
  Fe  Fe8  1  0.17042200  0.34797600  0.21900000  1.0
  Fe  Fe9  1  0.34066400  0.17039200  0.71191800  1.0
  W  W10  1  0.32833700  0.66436400  0.48824500  1.0
  W  W11  1  0.64474600  0.32239000  0.98847400  1.0
  O  O12  1  0.21025500  0.85470800  0.59259200  1.0
  O  O13  1  0.03081500  0.51523200  0.36258300  1.0
  O  O14  1  0.34166200  0.67096700  0.10945900  1.0
  O  O15  1  0.98966600  0.99473500  0.29815800  1.0
  O  O16  1  0.01183800  0.00595800  0.79907700  1.0
  O  O17  1  0.20989300  0.35546900  0.59253000  1.0
  O  O18  1  0.48608000  0.96227000  0.35216800  1.0
  O  O19  1  0.48609100  0.52385700  0.35192800  1.0
  O  O20  1  0.34791600  0.17415800  0.09069600  1.0
  O  O21  1  0.67654400  0.83789500  0.59460300  1.0
  O  O22  1  0.49565400  0.46011000  0.84547700  1.0
  O  O23  1  0.49616800  0.03578500  0.84560700  1.0
  O  O24  1  0.65863700  0.32921000  0.61622000  1.0
  O  O25  1  0.82189000  0.65715300  0.07820100  1.0
  O  O26  1  0.95124300  0.47580500  0.84088300  1.0
  O  O27  1  0.82214500  0.16499900  0.07827500  1.0

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