Navigation

HEAS Data Platform · Materials Science Database

Li4FeTe(WO6)2

High-Entropy Materials HEA

MP-ID: mp-756064 · Space group: P1 (#1)

Basic Information

Formula
Li4FeTe(WO6)2
MP-ID
mp-756064
Elements
5
Sites
20
Density
5.9123
g/cm³
Volume
216.51
ų
Cell a
5.2082
Å
Cell b
5.4938
Å
Cell c
7.5884
Å
α Angle
85.69
°
β Angle
89.88
°
γ Angle
89.86
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.69 7.5670 5.6 (0,0,1)
16.18 5.4782 3.2 (0,1,0)
17.02 5.2082 2.7 (1,0,0)
19.28 4.6048 15.8 (0,1,1)
20.69 4.2940 15.1 (1,0,1)
20.72 4.2871 14.8 (0,1,-1)
20.72 4.2864 14.7 (1,0,-1)
23.51 3.7835 100.0 (0,0,2)
23.54 3.7790 98.7 (1,1,0)
23.60 3.7703 98.5 (1,-1,0)
25.79 3.4551 1.2 (1,1,1)
25.87 3.4445 1.3 (1,-1,-1)
32.59 2.7478 39.7 (1,1,2)
32.68 2.7405 39.3 (1,-1,-2)
32.69 2.7391 39.4 (0,2,0)
34.42 2.6059 26.9 (1,-1,2)
34.42 2.6053 26.9 (1,1,-2)
34.44 2.6041 26.9 (2,0,0)
38.14 2.3595 2.9 (0,1,3)
38.18 2.3574 2.9 (1,2,1)
38.27 2.3519 2.9 (1,-2,-1)
39.13 2.3024 10.8 (0,2,2)
39.71 2.2697 8.8 (2,1,1)
39.74 2.2684 8.8 (1,0,-3)
Get direct link

Energy Properties

Formation Energy/atom
-2.05742
eV/atom
Energy/atom
-7.28446
eV/atom
Energy above Hull
0.0701
eV/atom
Uncorrected Energy
-6.3157
eV/atom
Volume/atom
10.83
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.9939
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.023070
μB/ų

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
5.7032
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.383%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9938
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.046
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7196
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756064
Reference Citation

The crystal structure and related material properties of Li4FeTe(WO6)2 were obtained from the Materials Project database (MP-ID: mp-756064, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li4FeTe(WO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20820100
_cell_length_b   5.49377651
_cell_length_c   7.58840997
_cell_angle_alpha   85.69144721
_cell_angle_beta   89.88115610
_cell_angle_gamma   89.85951833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4FeTe(WO6)2
_chemical_formula_sum   'Li4 Fe1 Te1 W2 O12'
_cell_volume   216.51019005
_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  0.99898100  0.58913600  0.26667600  1.0
  Li  Li1  1  0.50368700  0.05619800  0.80572700  1.0
  Li  Li2  1  0.00561900  0.58152800  0.80504800  1.0
  Li  Li3  1  0.49242200  0.99857000  0.23318100  1.0
  Fe  Fe4  1  0.99947600  0.01500600  0.00247500  1.0
  Te  Te5  1  0.50267500  0.50611800  0.50662100  1.0
  W  W6  1  0.00436000  0.00787500  0.50245100  1.0
  W  W7  1  0.49651500  0.50134600  0.00389700  1.0
  O  O8  1  0.69132900  0.81251000  0.42645800  1.0
  O  O9  1  0.87762800  0.98957200  0.73554600  1.0
  O  O10  1  0.67806600  0.19060500  0.04851900  1.0
  O  O11  1  0.83180800  0.31104300  0.43155200  1.0
  O  O12  1  0.20674800  0.30652400  0.93250600  1.0
  O  O13  1  0.63380000  0.49304100  0.75183400  1.0
  O  O14  1  0.37005800  0.48991000  0.24639400  1.0
  O  O15  1  0.79699000  0.68327500  0.05132000  1.0
  O  O16  1  0.17307100  0.67787300  0.56100700  1.0
  O  O17  1  0.30266600  0.79065000  0.93779700  1.0
  O  O18  1  0.11542000  0.97552900  0.25876200  1.0
  O  O19  1  0.31868200  0.16609000  0.56342800  1.0
Get direct link