Li4Fe3Cu3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-759296 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Cu3(WO8)2

MP-ID

mp-759296

Elements

Sites

Density

5.4780

g/cm³

Volume

306.04

Å³

Cell a

6.0095

Cell b

6.0095

Cell c

9.9076

α Angle

86.91

β Angle

86.91

γ Angle

58.98

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
16.98	5.2209	15.5	(1,1,-2,0)
17.23	5.1476	12.1	(1,0,-1,0)
17.94	4.9443	6.7	(0,0,0,2)
18.72	4.7396	41.2	(1,1,-2,1)
19.19	4.6241	100.0	(1,0,-1,1)
19.68	4.5100	98.0	(1,0,-1,-1)
19.71	4.5033	45.2	(1,1,-2,-1)
24.01	3.7063	24.1	(1,1,-2,2)
24.58	3.6215	26.5	(1,0,-1,2)
25.36	3.5127	23.5	(1,0,-1,-2)
25.57	3.4839	14.9	(1,1,-2,-2)
29.78	3.0000	19.6	(2,1,-3,0)
30.21	2.9582	9.8	(1,-1,0,0)
31.18	2.8685	20.4	(1,1,-2,3)
31.63	2.8292	1.1	(2,1,-3,-1)
31.79	2.8152	40.0	(1,0,-1,3)
32.70	2.7382	33.8	(1,0,-1,-3)
33.02	2.7125	14.9	(1,1,-2,-3)
34.12	2.6277	46.1	(2,1,-3,2)
34.35	2.6104	7.5	(2,2,-4,0)
34.86	2.5738	21.6	(2,0,-2,0)
35.00	2.5634	17.2	(2,2,-4,1)
35.36	2.5386	40.1	(1,-1,0,2)
35.78	2.5095	26.1	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.78400

eV/atom

Energy/atom

-7.15639

eV/atom

Energy above Hull

0.0602

eV/atom

Uncorrected Energy

-6.2051

eV/atom

Volume/atom

10.93

Å³

c/a Ratio

1.6487

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049010

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

9.4650

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.838%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9449

smaller = more stable mixing

VEC

4.893

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.777

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzdnd aaadyxaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759296

Reference Citation

The crystal structure and related material properties of Li4Fe3Cu3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-759296, 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_Li4Fe3Cu3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00945302
_cell_length_b   6.00945302
_cell_length_c   9.90764229
_cell_angle_alpha   86.91227191
_cell_angle_beta   86.91227191
_cell_angle_gamma   58.97907263
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Cu3(WO8)2
_chemical_formula_sum   'Li4 Fe3 Cu3 W2 O16'
_cell_volume   306.03937941
_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  0.66370600  0.66370600  0.91241900  1.0
  Li  Li1  1  0.00077000  0.00077000  0.98512100  1.0
  Li  Li2  1  0.00243200  0.00243200  0.48174700  1.0
  Li  Li3  1  0.34482800  0.34482800  0.41193200  1.0
  Fe  Fe4  1  0.83100200  0.83100200  0.21591700  1.0
  Fe  Fe5  1  0.65780800  0.16608100  0.71561900  1.0
  Fe  Fe6  1  0.16608100  0.65780800  0.71561900  1.0
  Cu  Cu7  1  0.83114300  0.34074800  0.21176500  1.0
  Cu  Cu8  1  0.34074800  0.83114300  0.21176500  1.0
  Cu  Cu9  1  0.16821800  0.16821800  0.70792600  1.0
  W  W10  1  0.67758500  0.67758500  0.48788400  1.0
  W  W11  1  0.32715100  0.32715100  0.98541800  1.0
  O  O12  1  0.81639100  0.34060700  0.58107200  1.0
  O  O13  1  0.53287300  0.53287300  0.34613200  1.0
  O  O14  1  0.66696800  0.66696800  0.11910500  1.0
  O  O15  1  0.00284200  0.00284200  0.29306300  1.0
  O  O16  1  0.00142500  0.00142500  0.79658700  1.0
  O  O17  1  0.34060700  0.81639100  0.58107200  1.0
  O  O18  1  0.97766800  0.54186100  0.36310100  1.0
  O  O19  1  0.54186100  0.97766800  0.36310100  1.0
  O  O20  1  0.16013800  0.16013800  0.08798800  1.0
  O  O21  1  0.82487900  0.82487900  0.60244800  1.0
  O  O22  1  0.48520500  0.03499800  0.85439400  1.0
  O  O23  1  0.03499800  0.48520500  0.85439400  1.0
  O  O24  1  0.33352700  0.33352700  0.61381200  1.0
  O  O25  1  0.64249400  0.15125500  0.08186500  1.0
  O  O26  1  0.47838900  0.47838900  0.84444500  1.0
  O  O27  1  0.15125500  0.64249400  0.08186500  1.0

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