Li4Fe3Ni3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-771917 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Ni3(WO8)2

MP-ID

mp-771917

Elements

Sites

Density

5.5644

g/cm³

Volume

296.95

Å³

Cell a

5.9482

Cell b

5.9482

Cell c

9.7064

α Angle

89.82

β Angle

89.82

γ Angle

59.84

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
17.20	5.1553	10.4	(1,1,-2,0)
17.24	5.1432	19.4	(1,0,-1,0)
18.28	4.8532	5.5	(0,0,0,2)
19.47	4.5600	51.1	(1,1,-2,1)
19.52	4.5481	100.0	(1,0,-1,1)
19.53	4.5460	50.4	(1,1,-2,-1)
19.55	4.5412	98.6	(1,0,-1,-1)
25.15	3.5403	12.6	(1,1,-2,2)
25.21	3.5331	26.5	(1,0,-1,2)
25.25	3.5272	14.5	(1,1,-2,-2)
25.25	3.5265	32.6	(1,0,-1,-2)
30.05	2.9741	21.9	(2,1,-3,0)
30.12	2.9671	10.9	(1,-1,0,0)
32.62	2.7450	17.9	(1,1,-2,3)
32.67	2.7409	36.7	(1,0,-1,3)
32.73	2.7364	33.7	(1,0,-1,-3)
32.73	2.7359	18.5	(1,1,-2,-3)
34.80	2.5776	10.8	(2,2,-4,0)
34.89	2.5716	18.6	(2,0,-2,0)
35.35	2.5394	46.1	(2,1,-3,2)
35.45	2.5322	45.0	(2,1,-3,-2)
35.46	2.5315	45.3	(1,-1,0,2)
36.02	2.4936	14.2	(2,2,-4,1)
36.09	2.4890	11.3	(2,2,-4,-1)

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Energy Properties

Formation Energy/atom

-1.86131

eV/atom

Energy/atom

-7.41380

eV/atom

Energy above Hull

0.0424

eV/atom

Uncorrected Energy

-6.1903

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

1.6318

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067360

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

8.1636

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.638%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9440

smaller = more stable mixing

VEC

4.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.952

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhzs aaadzbln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771917

Reference Citation

The crystal structure and related material properties of Li4Fe3Ni3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-771917, 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_Li4Fe3Ni3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94818918
_cell_length_b   5.94818918
_cell_length_c   9.70643671
_cell_angle_alpha   89.81588944
_cell_angle_beta   89.81588944
_cell_angle_gamma   59.84488687
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Ni3(WO8)2
_chemical_formula_sum   'Li4 Fe3 Ni3 W2 O16'
_cell_volume   296.94504486
_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  0.66559200  0.66559200  0.90639700  1.0
  Li  Li1  1  0.00026500  0.00026500  0.98610300  1.0
  Li  Li2  1  0.99976100  0.99976100  0.48954000  1.0
  Li  Li3  1  0.33282400  0.33282400  0.40824200  1.0
  Fe  Fe4  1  0.83422600  0.34323500  0.21698100  1.0
  Fe  Fe5  1  0.34323500  0.83422600  0.21698100  1.0
  Fe  Fe6  1  0.17249000  0.17249000  0.71800100  1.0
  Ni  Ni7  1  0.83009300  0.83009300  0.21141100  1.0
  Ni  Ni8  1  0.66037400  0.16953500  0.71304800  1.0
  Ni  Ni9  1  0.16953500  0.66037400  0.71304800  1.0
  W  W10  1  0.67064100  0.67064100  0.48832900  1.0
  W  W11  1  0.33851700  0.33851700  0.98504500  1.0
  O  O12  1  0.82999800  0.34604800  0.58814400  1.0
  O  O13  1  0.51971900  0.51971900  0.34950900  1.0
  O  O14  1  0.66011200  0.66011200  0.10988400  1.0
  O  O15  1  0.00315500  0.00315500  0.30088700  1.0
  O  O16  1  0.00355500  0.00355500  0.79868600  1.0
  O  O17  1  0.34604800  0.82999800  0.58814400  1.0
  O  O18  1  0.96079100  0.51590500  0.35193500  1.0
  O  O19  1  0.51590500  0.96079100  0.35193500  1.0
  O  O20  1  0.17235400  0.17235400  0.08997600  1.0
  O  O21  1  0.82828200  0.82828200  0.58735400  1.0
  O  O22  1  0.47500500  0.03710200  0.85068700  1.0
  O  O23  1  0.03710200  0.47500500  0.85068700  1.0
  O  O24  1  0.32946600  0.32946600  0.61202600  1.0
  O  O25  1  0.65535800  0.17247100  0.08658000  1.0
  O  O26  1  0.47950800  0.47950800  0.85217800  1.0
  O  O27  1  0.17247100  0.65535800  0.08658000  1.0

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