Li9Fe3(WO4)7

High-Entropy Materials HEA

MP-ID: mp-772992 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li9Fe3(WO4)7

MP-ID

mp-772992

Elements

Sites

Density

5.2224

g/cm³

Volume

624.76

Å³

Cell a

8.5488

Cell b

8.5488

Cell c

8.5488

α Angle

89.87

β Angle

90.13

γ Angle

90.13

Space Group

R3m

Point Group

Crystal System

Trigonal

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
10.35	8.5487	100.0	(1,0,0)
14.64	6.0518	1.7	(1,0,-1)
17.93	4.9470	62.5	(1,-1,-1)
17.99	4.9319	83.2	(1,1,1)
20.78	4.2744	26.9	(2,0,0)
23.25	3.8266	21.8	(2,0,-1)
23.29	3.8196	10.3	(2,1,0)
25.47	3.4967	22.4	(2,-1,-1)
25.53	3.4887	37.4	(2,1,-1)
25.55	3.4860	32.7	(2,1,1)
29.52	3.0259	10.6	(2,0,-2)
29.59	3.0190	31.5	(2,2,0)
31.33	2.8554	17.9	(2,-1,-2)
31.39	2.8496	65.9	(2,1,-2)
31.43	2.8467	35.9	(2,2,1)
33.11	2.7052	20.4	(3,0,-1)
33.16	2.7015	27.5	(3,1,0)
34.75	2.5813	7.0	(3,-1,-1)
34.81	2.5770	12.1	(3,1,-1)
34.84	2.5749	3.9	(3,1,1)
36.32	2.4735	5.9	(2,-2,-2)
36.44	2.4659	16.1	(2,2,2)
39.37	2.2889	2.4	(3,-1,-2)
39.43	2.2851	3.9	(3,1,-2)

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Energy Properties

Formation Energy/atom

-2.15181

eV/atom

Energy/atom

-7.93565

eV/atom

Energy above Hull

0.0703

eV/atom

Uncorrected Energy

-6.7214

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.596

Element Family

Metalloid-Nonmetal

Solute Fraction

0.404

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0843

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0150

J/mol·K

Ω Parameter

4.4993

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.048%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9789

smaller = more stable mixing

VEC

3.979

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.574

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabwbxt aaadrnop aaaecnee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772992

Reference Citation

The crystal structure and related material properties of Li9Fe3(WO4)7 were obtained from the Materials Project database (MP-ID: mp-772992, 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_Li9Fe3(WO4)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54878723
_cell_length_b   8.54878723
_cell_length_c   8.54878723
_cell_angle_alpha   89.86856142
_cell_angle_beta   90.13143858
_cell_angle_gamma   90.13143858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Fe3(WO4)7
_chemical_formula_sum   'Li9 Fe3 W7 O28'
_cell_volume   624.75551986
_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  0.09762800  0.36036900  0.64344000  1.0
  Li  Li1  1  0.09762800  0.64344000  0.36036900  1.0
  Li  Li2  1  0.35656000  0.36036900  0.90237200  1.0
  Li  Li3  1  0.35656000  0.90237200  0.36036900  1.0
  Li  Li4  1  0.64603200  0.09567600  0.35396800  1.0
  Li  Li5  1  0.64603200  0.35396800  0.09567600  1.0
  Li  Li6  1  0.63963100  0.64344000  0.90237200  1.0
  Li  Li7  1  0.63963100  0.90237200  0.64344000  1.0
  Li  Li8  1  0.90432400  0.35396800  0.35396800  1.0
  Fe  Fe9  1  0.36260600  0.09980600  0.63739400  1.0
  Fe  Fe10  1  0.36260600  0.63739400  0.09980600  1.0
  Fe  Fe11  1  0.90019400  0.63739400  0.63739400  1.0
  W  W12  1  0.99947900  0.00052100  0.49900600  1.0
  W  W13  1  0.99947900  0.49900600  0.00052100  1.0
  W  W14  1  0.35768500  0.35872800  0.35872800  1.0
  W  W15  1  0.35459800  0.64540200  0.64540200  1.0
  W  W16  1  0.50099400  0.00052100  0.00052100  1.0
  W  W17  1  0.64127200  0.35872800  0.64231500  1.0
  W  W18  1  0.64127200  0.64231500  0.35872800  1.0
  O  O19  1  0.14818900  0.38236400  0.38236400  1.0
  O  O20  1  0.13805800  0.61366400  0.61366400  1.0
  O  O21  1  0.12281300  0.12560800  0.62221100  1.0
  O  O22  1  0.12281300  0.62221100  0.12560800  1.0
  O  O23  1  0.12123500  0.37800800  0.87876500  1.0
  O  O24  1  0.12123500  0.87876500  0.37800800  1.0
  O  O25  1  0.37778900  0.12560800  0.87718700  1.0
  O  O26  1  0.37778900  0.87718700  0.12560800  1.0
  O  O27  1  0.39116300  0.38478300  0.60883700  1.0
  O  O28  1  0.39116300  0.60883700  0.38478300  1.0
  O  O29  1  0.38474800  0.14580000  0.38572400  1.0
  O  O30  1  0.38474800  0.38572400  0.14580000  1.0
  O  O31  1  0.38633600  0.61366400  0.86194200  1.0
  O  O32  1  0.38633600  0.86194200  0.61366400  1.0
  O  O33  1  0.61427600  0.14580000  0.61525200  1.0
  O  O34  1  0.61427600  0.61525200  0.14580000  1.0
  O  O35  1  0.61763600  0.38236400  0.85181100  1.0
  O  O36  1  0.61763600  0.85181100  0.38236400  1.0
  O  O37  1  0.60805800  0.39194200  0.39194200  1.0
  O  O38  1  0.61521700  0.60883700  0.60883700  1.0
  O  O39  1  0.62107000  0.12298700  0.12298700  1.0
  O  O40  1  0.62199200  0.87876500  0.87876500  1.0
  O  O41  1  0.87701300  0.12298700  0.37893000  1.0
  O  O42  1  0.87701300  0.37893000  0.12298700  1.0
  O  O43  1  0.87439200  0.62221100  0.87718700  1.0
  O  O44  1  0.87439200  0.87718700  0.62221100  1.0
  O  O45  1  0.85420000  0.38572400  0.61525200  1.0
  O  O46  1  0.85420000  0.61525200  0.38572400  1.0

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