Li4FeTe2WO12

High-Entropy Materials HEA

MP-ID: mp-775176 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4FeTe2WO12

MP-ID

mp-775176

Elements

Sites

Density

5.5174

g/cm³

Volume

215.08

Å³

Cell a

5.2072

Cell b

5.4887

Cell c

7.5462

α Angle

94.24

β Angle

90.11

γ Angle

90.08

Space Group

Point Group

Crystal System

Triclinic

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
11.76	7.5255	25.3	(0,0,1)
16.19	5.4736	15.3	(0,1,0)
17.03	5.2072	13.6	(1,0,0)
23.56	3.7755	100.0	(1,-1,0)
23.60	3.7699	99.5	(1,1,0)
23.65	3.7628	99.9	(0,0,2)
25.87	3.4437	5.0	(1,1,-1)
25.87	3.4436	4.6	(1,-1,1)
26.94	3.3096	4.2	(1,-1,-1)
27.00	3.3021	3.9	(1,1,1)
27.76	3.2137	4.4	(0,1,-2)
29.25	3.0528	3.9	(1,0,-2)
29.31	3.0469	3.9	(1,0,2)
29.79	2.9990	3.6	(0,1,2)
32.72	2.7368	39.6	(0,2,0)
32.73	2.7359	39.0	(1,1,-2)
32.76	2.7337	38.9	(1,-1,2)
34.02	2.6354	2.1	(0,2,-1)
34.45	2.6036	26.7	(2,0,0)
34.47	2.6015	25.4	(1,-1,-2)
34.55	2.5961	25.6	(1,1,2)
35.73	2.5130	2.7	(0,2,1)
35.80	2.5085	1.9	(0,0,3)
36.49	2.4621	2.2	(2,0,-1)

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Energy Properties

Formation Energy/atom

-1.91435

eV/atom

Energy/atom

-6.65065

eV/atom

Energy above Hull

0.0723

eV/atom

Uncorrected Energy

-5.9038

eV/atom

Volume/atom

10.75

Å³

c/a Ratio

1.4492

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1475

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019280

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

1.1582

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6294

J/mol·K

Ω Parameter

14.0367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9997

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.323

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7196

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjhx aaaeajwg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775176

Reference Citation

The crystal structure and related material properties of Li4FeTe2WO12 were obtained from the Materials Project database (MP-ID: mp-775176, 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_Li4FeTe2WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20719800
_cell_length_b   5.48864581
_cell_length_c   7.54618865
_cell_angle_alpha   94.23955721
_cell_angle_beta   90.11158966
_cell_angle_gamma   90.07589130
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4FeTe2WO12
_chemical_formula_sum   'Li4 Fe1 Te2 W1 O12'
_cell_volume   215.08279045
_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  0.99510700  0.44531400  0.30395300  1.0
  Li  Li1  1  0.49833400  0.91957000  0.76334500  1.0
  Li  Li2  1  0.00875100  0.47986700  0.74612200  1.0
  Li  Li3  1  0.49605500  0.90366900  0.31057000  1.0
  Fe  Fe4  1  0.50033500  0.48752100  0.50091900  1.0
  Te  Te5  1  0.00280400  0.00104100  0.50379800  1.0
  Te  Te6  1  0.50039900  0.48916100  0.00050800  1.0
  W  W7  1  0.00083900  0.99934700  0.00415300  1.0
  O  O8  1  0.29353900  0.18812100  0.42841100  1.0
  O  O9  1  0.12765100  0.01704700  0.75302100  1.0
  O  O10  1  0.31095300  0.83856200  0.06068600  1.0
  O  O11  1  0.19142800  0.70923300  0.43431100  1.0
  O  O12  1  0.82617500  0.69736300  0.93009200  1.0
  O  O13  1  0.38305600  0.52817300  0.75279500  1.0
  O  O14  1  0.62021900  0.51747000  0.24762000  1.0
  O  O15  1  0.16055800  0.32163700  0.05984400  1.0
  O  O16  1  0.82870500  0.31089500  0.54829800  1.0
  O  O17  1  0.68810500  0.17570000  0.92740200  1.0
  O  O18  1  0.87008800  0.00310900  0.24406200  1.0
  O  O19  1  0.69689900  0.82480300  0.55128900  1.0

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