Li7Fe3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-771171 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li7Fe3(WO8)2

MP-ID

mp-771171

Elements

Sites

Density

4.7568

g/cm³

Volume

293.16

Å³

Cell a

5.9236

Cell b

5.9236

Cell c

9.7144

α Angle

89.39

β Angle

89.39

γ Angle

59.33

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
9.10	9.7136	5.2	(0,0,0,1)
17.23	5.1469	21.4	(1,1,-2,0)
17.41	5.0949	29.7	(1,0,-1,0)
18.27	4.8568	16.0	(0,0,0,2)
19.42	4.5713	81.4	(1,1,-2,1)
19.62	4.5249	22.0	(1,1,-2,-1)
19.63	4.5232	100.0	(1,0,-1,1)
19.73	4.5006	69.1	(1,0,-1,-1)
25.05	3.5543	12.7	(1,1,-2,2)
25.26	3.5262	30.1	(1,0,-1,2)
25.37	3.5109	19.0	(1,1,-2,-2)
25.41	3.5048	21.6	(1,0,-1,-2)
27.55	3.2379	2.0	(0,0,0,3)
30.18	2.9615	29.4	(2,1,-3,0)
30.49	2.9317	14.9	(1,-1,0,0)
31.68	2.8244	1.6	(2,1,-3,-1)
31.89	2.8067	8.1	(1,-1,0,1)
32.49	2.7560	10.8	(1,1,-2,3)
32.68	2.7403	18.7	(1,0,-1,3)
32.86	2.7256	18.8	(1,1,-2,-3)
32.86	2.7252	34.0	(1,0,-1,-3)
34.86	2.5735	6.4	(2,2,-4,0)
35.23	2.5474	7.8	(2,0,-2,0)
35.33	2.5405	30.4	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-1.93235

eV/atom

Energy/atom

-7.07007

eV/atom

Energy above Hull

0.0911

eV/atom

Uncorrected Energy

-6.1188

eV/atom

Volume/atom

10.47

Å³

c/a Ratio

1.6399

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037530

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

1.0942

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0969

J/mol·K

Ω Parameter

24.9136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.743%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0613

smaller = more stable mixing

VEC

3.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.220

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7893

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhjc aaadywhy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771171

Reference Citation

The crystal structure and related material properties of Li7Fe3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-771171, 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_Li7Fe3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92363950
_cell_length_b   5.92363950
_cell_length_c   9.71436688
_cell_angle_alpha   89.38719008
_cell_angle_beta   89.38719008
_cell_angle_gamma   59.32815641
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Fe3(WO8)2
_chemical_formula_sum   'Li7 Fe3 W2 O16'
_cell_volume   293.16312045
_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  0.82361700  0.33669200  0.21028700  1.0
  Li  Li1  1  0.67307000  0.67307000  0.90781200  1.0
  Li  Li2  1  0.99779700  0.99779700  0.99614800  1.0
  Li  Li3  1  0.00066600  0.00066600  0.48492300  1.0
  Li  Li4  1  0.33669200  0.82361700  0.21028700  1.0
  Li  Li5  1  0.17019800  0.17019800  0.71158100  1.0
  Li  Li6  1  0.33324800  0.33324800  0.40309500  1.0
  Fe  Fe7  1  0.82836500  0.82836500  0.21765600  1.0
  Fe  Fe8  1  0.66236100  0.16462400  0.71461300  1.0
  Fe  Fe9  1  0.16462400  0.66236100  0.71461300  1.0
  W  W10  1  0.65034100  0.65034100  0.47963200  1.0
  W  W11  1  0.32794800  0.32794800  0.99110100  1.0
  O  O12  1  0.82769900  0.34089800  0.59013400  1.0
  O  O13  1  0.51504700  0.51504700  0.35838700  1.0
  O  O14  1  0.68390600  0.68390600  0.11569800  1.0
  O  O15  1  0.98375600  0.98375600  0.29711900  1.0
  O  O16  1  0.99205200  0.99205200  0.80274600  1.0
  O  O17  1  0.34089800  0.82769900  0.59013400  1.0
  O  O18  1  0.96357600  0.53165700  0.35667900  1.0
  O  O19  1  0.53165700  0.96357600  0.35667900  1.0
  O  O20  1  0.16856500  0.16856500  0.07486900  1.0
  O  O21  1  0.83441000  0.83441000  0.59831900  1.0
  O  O22  1  0.49700600  0.04348500  0.84667300  1.0
  O  O23  1  0.04348500  0.49700600  0.84667300  1.0
  O  O24  1  0.34706100  0.34706100  0.61364200  1.0
  O  O25  1  0.65070100  0.16662600  0.08822600  1.0
  O  O26  1  0.48524700  0.48524700  0.84170000  1.0
  O  O27  1  0.16662600  0.65070100  0.08822600  1.0

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