Li4Mn3Fe3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-764443 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Mn3Fe3(WO8)2

MP-ID

mp-764443

Elements

Sites

Density

5.2727

g/cm³

Volume

309.82

Å³

Cell a

5.9624

Cell b

6.0487

Cell c

9.8724

α Angle

88.55

β Angle

89.19

γ Angle

60.51

Space Group

Point Group

Crystal System

Triclinic

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
16.84	5.2640	26.8	(0,1,0)
17.08	5.1900	11.9	(1,0,0)
17.10	5.1855	18.8	(1,1,0)
17.98	4.9346	9.7	(0,0,2)
18.94	4.6859	87.2	(0,1,1)
19.15	4.6339	93.2	(1,1,1)
19.28	4.6044	89.3	(0,1,-1)
19.31	4.5971	100.0	(1,0,1)
19.34	4.5900	97.2	(1,0,-1)
19.52	4.5482	86.9	(1,1,-1)
24.46	3.6387	35.7	(0,1,2)
24.62	3.6159	25.1	(1,1,2)
24.87	3.5795	24.6	(1,0,2)
24.92	3.5728	20.2	(1,0,-2)
24.99	3.5628	30.8	(0,1,-2)
25.19	3.5349	25.5	(1,1,-2)
29.52	3.0256	21.5	(1,-1,0)
29.55	3.0230	21.8	(1,2,0)
29.98	2.9809	21.1	(2,1,0)
31.77	2.8166	31.4	(0,1,3)
31.88	2.8068	36.5	(1,1,3)
32.19	2.7810	32.2	(1,0,3)
32.24	2.7762	34.2	(1,0,-3)
32.40	2.7637	30.2	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.05811

eV/atom

Energy/atom

-7.97295

eV/atom

Energy above Hull

0.0629

eV/atom

Uncorrected Energy

-6.8430

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

1.6558

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.080690

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 (2)

aaabtunu aaadyyoo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764443

Reference Citation

The crystal structure and related material properties of Li4Mn3Fe3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-764443, 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_Li4Mn3Fe3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96236000
_cell_length_b   6.04873236
_cell_length_c   9.87243237
_cell_angle_alpha   88.54895862
_cell_angle_beta   89.19172719
_cell_angle_gamma   60.51180037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Fe3(WO8)2
_chemical_formula_sum   'Li4 Mn3 Fe3 W2 O16'
_cell_volume   309.82327417
_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  0.65998300  0.67717000  0.90989000  1.0
  Li  Li1  1  0.99570600  0.00809700  0.98784200  1.0
  Li  Li2  1  0.00006300  0.99303400  0.48522500  1.0
  Li  Li3  1  0.34056400  0.32936200  0.40817100  1.0
  Mn  Mn4  1  0.83016400  0.34016400  0.21059700  1.0
  Mn  Mn5  1  0.66151300  0.17123600  0.71365500  1.0
  Mn  Mn6  1  0.16665200  0.17474200  0.71339500  1.0
  Fe  Fe7  1  0.82392800  0.83351900  0.21591200  1.0
  Fe  Fe8  1  0.33720000  0.83197800  0.21419700  1.0
  Fe  Fe9  1  0.16940200  0.66096300  0.71344200  1.0
  W  W10  1  0.67139200  0.66522400  0.48363200  1.0
  W  W11  1  0.31697800  0.35571300  0.98714100  1.0
  O  O12  1  0.83577600  0.80954300  0.58533200  1.0
  O  O13  1  0.53427900  0.95705100  0.35449200  1.0
  O  O14  1  0.67693100  0.65859000  0.11373000  1.0
  O  O15  1  0.98624900  0.01215700  0.29783600  1.0
  O  O16  1  0.99193100  0.01228700  0.79990000  1.0
  O  O17  1  0.35404100  0.81322000  0.57881300  1.0
  O  O18  1  0.96912100  0.52668400  0.35078500  1.0
  O  O19  1  0.54277400  0.50105900  0.35380900  1.0
  O  O20  1  0.16081200  0.65634000  0.08988900  1.0
  O  O21  1  0.83964300  0.32921200  0.59112200  1.0
  O  O22  1  0.47916100  0.48624300  0.86096100  1.0
  O  O23  1  0.03192200  0.48534900  0.85889100  1.0
  O  O24  1  0.34682400  0.31674400  0.61364300  1.0
  O  O25  1  0.64506900  0.16311300  0.08655900  1.0
  O  O26  1  0.47199900  0.05001200  0.84333700  1.0
  O  O27  1  0.16022000  0.18119200  0.08564500  1.0

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