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Li4V3Cu3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-1177220 · Space group: P1 (#1)

Basic Information

Formula
Li4V3Cu3(WO8)2
MP-ID
mp-1177220
Elements
5
Sites
28
Density
5.4207
g/cm³
Volume
304.77
ų
Cell a
5.9158
Å
Cell b
5.9627
Å
Cell c
9.9476
Å
α Angle
92.26
°
β Angle
89.95
°
γ Angle
119.61
°
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
17.12 5.1789 23.3 (0,1,0)
17.24 5.1422 17.8 (1,0,0)
17.28 5.1318 18.1 (1,-1,0)
17.85 4.9688 14.6 (0,0,2)
18.96 4.6795 78.3 (0,1,-1)
19.26 4.6074 91.1 (1,0,-1)
19.28 4.6034 92.3 (1,-1,1)
19.61 4.5277 100.0 (1,0,1)
19.65 4.5173 95.3 (1,-1,-1)
19.68 4.5104 97.0 (0,1,1)
24.26 3.6686 42.1 (0,1,-2)
24.65 3.6120 30.9 (1,0,-2)
24.65 3.6117 30.3 (1,-1,2)
25.19 3.5357 22.5 (1,0,2)
25.24 3.5291 19.6 (1,-1,-2)
25.39 3.5077 20.2 (0,1,2)
29.93 2.9850 20.9 (1,1,0)
30.00 2.9788 20.7 (1,-2,0)
30.21 2.9579 20.8 (2,-1,0)
31.40 2.8492 45.5 (0,1,-3)
31.81 2.8129 37.3 (1,-1,3)
31.82 2.8122 35.3 (1,0,-3)
32.46 2.7581 33.4 (1,0,3)
32.51 2.7542 35.7 (1,-1,-3)
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Energy Properties

Formation Energy/atom
-2.04812
eV/atom
Energy/atom
-7.48628
eV/atom
Energy above Hull
0.0753
eV/atom
Uncorrected Energy
-6.5946
eV/atom
Volume/atom
10.88
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
4.6169
μB
Mag. Ordering
FiM
Mag. Sites
8
Magnetization/Volume
0.015150
μB/ų

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
1.2649
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5164
J/mol·K
Ω Parameter
7.1438
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.301%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9658
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.089
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7859
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1177220
Reference Citation

The crystal structure and related material properties of Li4V3Cu3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-1177220, 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_Li4V3Cu3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91583000
_cell_length_b   5.96266777
_cell_length_c   9.94760092
_cell_angle_alpha   92.26314928
_cell_angle_beta   89.94513253
_cell_angle_gamma   119.60786610
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3Cu3(WO8)2
_chemical_formula_sum   'Li4 V3 Cu3 W2 O16'
_cell_volume   304.76837120
_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  0.66629700  0.33350800  0.08905900  1.0
  Li  Li1  1  0.99588100  0.98957200  0.01082000  1.0
  Li  Li2  1  0.99723600  0.99472500  0.52121500  1.0
  Li  Li3  1  0.34211600  0.68743400  0.59013000  1.0
  V  V4  1  0.82598400  0.65108300  0.77250500  1.0
  V  V5  1  0.65808300  0.82126000  0.28403600  1.0
  V  V6  1  0.16345400  0.81568000  0.28012800  1.0
  Cu  Cu7  1  0.81995500  0.16320100  0.79265500  1.0
  Cu  Cu8  1  0.34239000  0.16237200  0.79299900  1.0
  Cu  Cu9  1  0.16942700  0.33846600  0.29197600  1.0
  W  W10  1  0.66485300  0.33042400  0.51112600  1.0
  W  W11  1  0.33001400  0.65610700  0.01031100  1.0
  O  O12  1  0.81941200  0.15540100  0.41514600  1.0
  O  O13  1  0.53117600  0.06151300  0.64163300  1.0
  O  O14  1  0.68065900  0.36295300  0.88097400  1.0
  O  O15  1  0.99515300  0.99000500  0.71393500  1.0
  O  O16  1  0.01034600  0.99406100  0.20174100  1.0
  O  O17  1  0.33833600  0.15841300  0.41579000  1.0
  O  O18  1  0.97476100  0.52229700  0.63658200  1.0
  O  O19  1  0.54825400  0.52415100  0.63540000  1.0
  O  O20  1  0.16195100  0.32654100  0.92871500  1.0
  O  O21  1  0.83092500  0.64879300  0.39772400  1.0
  O  O22  1  0.49830700  0.53640500  0.14902900  1.0
  O  O23  1  0.03488700  0.53324300  0.15102400  1.0
  O  O24  1  0.33037500  0.68557800  0.38844700  1.0
  O  O25  1  0.64350500  0.80034800  0.91521600  1.0
  O  O26  1  0.47128100  0.95912100  0.15748700  1.0
  O  O27  1  0.15528100  0.79734400  0.91635900  1.0
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