Li2FeWO6

High-Entropy Materials HEA

MP-ID: mp-774932 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li2FeWO6

MP-ID

mp-774932

Elements

Sites

Density

5.5957

g/cm³

Volume

103.73

Å³

Cell a

5.0890

Cell b

5.4229

Cell c

5.1164

α Angle

62.09

β Angle

60.65

γ Angle

90.10

Space Group

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
19.42	4.5710	38.4	(0,1,0)
21.00	4.2311	32.5	(1,0,0)
21.02	4.2257	32.5	(0,1,1)
21.17	4.1974	32.0	(1,0,1)
23.67	3.7589	100.0	(0,0,1)
23.99	3.7093	97.2	(1,-1,0)
24.05	3.7004	96.1	(1,1,1)
32.88	2.7240	39.2	(1,1,0)
33.06	2.7095	37.3	(1,-1,1)
33.15	2.7022	37.4	(0,2,1)
34.83	2.5760	25.7	(1,-1,-1)
35.08	2.5578	24.6	(1,1,2)
35.27	2.5444	24.7	(2,0,1)
38.32	2.3488	6.6	(0,1,-1)
38.73	2.3248	6.8	(1,2,1)
38.75	2.3236	6.8	(1,-2,0)
39.43	2.2855	10.5	(0,2,0)
39.97	2.2558	1.0	(1,0,-1)
40.25	2.2405	15.7	(1,0,2)
40.40	2.2327	15.9	(1,-2,-1)
40.52	2.2262	15.8	(2,1,1)
40.57	2.2238	1.1	(1,2,2)
40.64	2.2202	1.0	(2,-1,1)
40.93	2.2049	5.5	(0,1,2)

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Energy Properties

Formation Energy/atom

-1.98706

eV/atom

Energy/atom

-7.48043

eV/atom

Energy above Hull

0.0864

eV/atom

Uncorrected Energy

-6.3988

eV/atom

Volume/atom

10.37

Å³

c/a Ratio

1.0054

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

9.4416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0035

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.646

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjxn aaaeckvu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774932

Reference Citation

The crystal structure and related material properties of Li2FeWO6 were obtained from the Materials Project database (MP-ID: mp-774932, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li2FeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08898341
_cell_length_b   5.42288830
_cell_length_c   5.11639507
_cell_angle_alpha   62.08593368
_cell_angle_beta   60.64642606
_cell_angle_gamma   90.09821066
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeWO6
_chemical_formula_sum   'Li2 Fe1 W1 O6'
_cell_volume   103.73473072
_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  0.29009600  0.87463300  0.41946100  1.0
  Li  Li1  1  0.78963100  0.36795500  0.42160800  1.0
  Fe  Fe2  1  0.00550900  0.01073100  0.99010800  1.0
  W  W3  1  0.50444500  0.51008800  0.99285200  1.0
  O  O4  1  0.12570000  0.22262500  0.14873500  1.0
  O  O5  1  0.72913200  0.22716400  0.89914700  1.0
  O  O6  1  0.37254400  0.22990900  0.49342200  1.0
  O  O7  1  0.61252400  0.71638900  0.52131200  1.0
  O  O8  1  0.23691500  0.72462400  0.14395900  1.0
  O  O9  1  0.86910100  0.72267800  0.89819800  1.0

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