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Li2V4O3F8

High-Entropy Materials HEA

MP-ID: mp-753231 · Space group: P-1 (#2)

Basic Information

Formula
Li2V4O3F8
MP-ID
mp-753231
Elements
4
Sites
17
Density
3.3116
g/cm³
Volume
209.41
ų
Cell a
5.1485
Å
Cell b
6.5951
Å
Cell c
6.8897
Å
α Angle
107.94
°
β Angle
105.38
°
γ Angle
96.81
°
Space Group
P-1
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
14.26 6.2113 100.0 (0,0,1)
14.47 6.1230 49.8 (0,1,0)
16.33 5.4277 87.3 (0,1,-1)
18.31 4.8443 1.1 (1,0,0)
20.75 4.2810 2.4 (1,-1,0)
23.55 3.7784 68.0 (1,1,-1)
23.75 3.7466 24.9 (0,1,1)
25.68 3.4696 23.6 (1,-1,1)
25.82 3.4502 8.2 (1,1,0)
26.71 3.3377 67.5 (1,0,1)
28.77 3.1034 32.2 (1,0,-2)
29.17 3.0615 25.7 (0,2,0)
29.34 3.0440 9.9 (1,1,-2)
30.96 2.8884 38.8 (1,-2,0)
32.24 2.7765 21.2 (1,-2,1)
33.01 2.7138 5.6 (0,2,-2)
34.28 2.6159 19.8 (1,2,-1)
35.11 2.5559 5.0 (1,-1,-2)
35.21 2.5490 15.7 (2,0,-1)
36.80 2.4423 8.7 (0,1,2)
36.80 2.4421 9.9 (2,-1,0)
39.14 2.3017 6.5 (1,0,2)
39.19 2.2990 3.9 (2,0,-2)
39.42 2.2857 1.3 (1,-2,2)
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Energy Properties

Formation Energy/atom
-2.96603
eV/atom
Energy/atom
-7.10215
eV/atom
Energy above Hull
0.0660
eV/atom
Uncorrected Energy
-6.3635
eV/atom
Volume/atom
12.32
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
7.9998
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.038200
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.471
Element Family
Metalloid-Nonmetal
Solute Fraction
0.529
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2530
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4178
J/mol·K
Ω Parameter
4.0520
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.476%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1863
smaller = more stable mixing
VEC
4.353
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.547
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9039
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753231
Reference Citation

The crystal structure and related material properties of Li2V4O3F8 were obtained from the Materials Project database (MP-ID: mp-753231, database version v2026.09.28).

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_Li2V4O3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14845000
_cell_length_b   6.59510061
_cell_length_c   6.88974492
_cell_angle_alpha   107.94249104
_cell_angle_beta   105.38024861
_cell_angle_gamma   96.80875727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V4O3F8
_chemical_formula_sum   'Li2 V4 O3 F8'
_cell_volume   209.41389013
_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  0.66967700  0.18044400  0.39789800  1.0
  Li  Li1  1  0.33032300  0.81955600  0.60210200  1.0
  V  V2  1  0.90340000  0.24512500  0.96638700  1.0
  V  V3  1  0.35045100  0.38012800  0.76396200  1.0
  V  V4  1  0.64954900  0.61987300  0.23603800  1.0
  V  V5  1  0.09660000  0.75487500  0.03361300  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.73399500  0.52487700  0.94803000  1.0
  O  O8  1  0.26600500  0.47512300  0.05197000  1.0
  F  F9  1  0.48805700  0.10908400  0.80292800  1.0
  F  F10  1  0.95426500  0.20654100  0.66607100  1.0
  F  F11  1  0.38070000  0.28522400  0.48267400  1.0
  F  F12  1  0.80298600  0.34918500  0.25081800  1.0
  F  F13  1  0.19701400  0.65081500  0.74918200  1.0
  F  F14  1  0.61930000  0.71477600  0.51732600  1.0
  F  F15  1  0.04573500  0.79345900  0.33392900  1.0
  F  F16  1  0.51194300  0.89091600  0.19707200  1.0
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