LiV4OF11
High-Entropy Materials HEAMP-ID: mp-779759 · Space group: P1 (#1)
Basic Information
Formula
LiV4OF11
MP-ID
mp-779759
Elements
4
Sites
34
Density
3.2725
g/cm³
Volume
442.15
ų
Cell a
5.4094
Å
Cell b
5.6470
Å
Cell c
16.6755
Å
α Angle
82.92
°
β Angle
81.16
°
γ Angle
61.63
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.35 | 3.8104 | 95.6 | (1,1,-2) |
| 23.46 | 3.7924 | 100.0 | (1,0,3) |
| 23.48 | 3.7891 | 94.5 | (0,1,3) |
| 31.63 | 2.8290 | 17.9 | (1,-1,0) |
| 31.76 | 2.8172 | 20.0 | (1,2,1) |
| 33.12 | 2.7046 | 5.4 | (2,1,1) |
| 33.54 | 2.6717 | 16.7 | (0,1,-5) |
| 34.87 | 2.5730 | 8.1 | (1,0,-5) |
| 35.15 | 2.5531 | 4.5 | (1,1,6) |
| 38.43 | 2.3424 | 10.6 | (2,0,2) |
| 38.47 | 2.3398 | 12.3 | (2,2,0) |
| 39.23 | 2.2965 | 13.2 | (1,-1,-4) |
| 39.50 | 2.2811 | 11.2 | (1,2,5) |
| 40.75 | 2.2141 | 11.5 | (1,1,-6) |
| 40.82 | 2.2105 | 2.2 | (2,0,-2) |
| 40.98 | 2.2025 | 10.2 | (1,0,7) |
| 41.18 | 2.1923 | 3.1 | (2,2,4) |
| 44.04 | 2.0563 | 2.4 | (0,0,8) |
| 47.74 | 1.9052 | 20.2 | (2,2,-4) |
| 47.98 | 1.8962 | 19.9 | (2,0,6) |
| 48.02 | 1.8945 | 19.9 | (0,2,6) |
| 51.65 | 1.7697 | 13.9 | (2,-1,3) |
| 51.68 | 1.7687 | 12.6 | (1,-2,-3) |
| 51.72 | 1.7675 | 15.7 | (2,3,-1) |
Energy Properties
Formation Energy/atom
-3.09774
eV/atom
Energy/atom
-6.87732
eV/atom
Energy above Hull
0.0652
eV/atom
Uncorrected Energy
-6.1380
eV/atom
Volume/atom
13.00
ų
c/a Ratio
3.0827
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.9994
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.036190
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.647
Element Family
Metalloid-Nonmetal
Solute Fraction
0.353
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9554
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9436
J/mol·K
Ω Parameter
5.9361
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.120%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1254
smaller = more stable mixing
VEC
4.706
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.774
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6892
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-779759
Reference Citation
The crystal structure and related material properties of LiV4OF11 were obtained from the Materials Project database (MP-ID: mp-779759, 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_LiV4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40940100
_cell_length_b 5.64701046
_cell_length_c 16.67548635
_cell_angle_alpha 82.92338610
_cell_angle_beta 81.16071369
_cell_angle_gamma 61.63212859
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV4OF11
_chemical_formula_sum 'Li2 V8 O2 F22'
_cell_volume 442.15395227
_cell_formula_units_Z 2
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 0.03712800 0.10090500 0.81804900 1.0
Li Li1 1 0.85842600 0.70306600 0.57522000 1.0
V V2 1 0.50593700 0.49573100 0.49863000 1.0
V V3 1 0.61563200 0.62920300 0.12432100 1.0
V V4 1 0.73769300 0.75744700 0.74762300 1.0
V V5 1 0.24664100 0.25179600 0.24917100 1.0
V V6 1 0.87882600 0.87697200 0.37343700 1.0
V V7 1 0.16084100 0.10442300 0.62602400 1.0
V V8 1 0.39994500 0.36036100 0.88158200 1.0
V V9 1 0.98358000 0.00872300 0.99982100 1.0
O O10 1 0.51939800 0.90855100 0.66088100 1.0
O O11 1 0.74097800 0.17015200 0.91195500 1.0
F F12 1 0.23322900 0.83985400 0.08689000 1.0
F F13 1 0.18741900 0.80048900 0.56388600 1.0
F F14 1 0.70214400 0.31586800 0.06493400 1.0
F F15 1 0.53030900 0.94003100 0.18790400 1.0
F F16 1 0.56495100 0.51186600 0.78482700 1.0
F F17 1 0.03427600 0.04071900 0.28417500 1.0
F F18 1 0.75334600 0.34585200 0.58867200 1.0
F F19 1 0.78380300 0.78651600 0.03718600 1.0
F F20 1 0.72228700 0.72364800 0.47142600 1.0
F F21 1 0.00390200 0.41814600 0.16259700 1.0
F F22 1 0.96090900 0.56055200 0.31516000 1.0
F F23 1 0.04692400 0.45555900 0.67819100 1.0
F F24 1 0.00169400 0.57123300 0.83452500 1.0
F F25 1 0.28394200 0.28776800 0.53173200 1.0
F F26 1 0.48780800 0.08462100 0.33950500 1.0
F F27 1 0.19263900 0.22593700 0.96498900 1.0
F F28 1 0.96544900 0.97818800 0.72326900 1.0
F F29 1 0.26581200 0.67043900 0.40868200 1.0
F F30 1 0.45417900 0.46513600 0.21366900 1.0
F F31 1 0.42594700 0.06137600 0.81554100 1.0
F F32 1 0.27529400 0.70876400 0.93059000 1.0
F F33 1 0.80140700 0.18230800 0.43687400 1.0
