LiV3OF11
High-Entropy Materials HEAMP-ID: mp-850742 · Space group: Pc (#7)
Basic Information
Formula
LiV3OF11
MP-ID
mp-850742
Elements
4
Sites
32
Density
2.9754
g/cm³
Volume
429.45
ų
Cell a
5.2404
Å
Cell b
5.4118
Å
Cell c
15.3796
Å
α Angle
79.93
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 17.57 | 5.0476 | 100.0 | (0,0,3) |
| 25.24 | 3.5283 | 79.8 | (1,1,-1) |
| 25.25 | 3.5265 | 72.0 | (1,1,2) |
| 33.11 | 2.7059 | 16.5 | (0,2,1) |
| 34.22 | 2.6202 | 6.2 | (2,0,0) |
| 35.57 | 2.5238 | 13.0 | (0,0,6) |
| 35.80 | 2.5079 | 3.8 | (1,1,5) |
| 37.40 | 2.4043 | 1.9 | (1,2,1) |
| 37.70 | 2.3860 | 1.2 | (0,2,-2) |
| 39.23 | 2.2962 | 19.2 | (2,1,2) |
| 39.64 | 2.2738 | 12.2 | (1,0,6) |
| 41.59 | 2.1715 | 12.4 | (1,2,-2) |
| 48.35 | 1.8823 | 23.7 | (2,2,1) |
| 49.35 | 1.8467 | 1.2 | (0,2,-5) |
| 50.19 | 1.8177 | 1.5 | (2,0,6) |
| 51.33 | 1.7799 | 7.1 | (1,1,-7) |
| 51.37 | 1.7787 | 15.8 | (1,1,8) |
| 51.82 | 1.7641 | 7.1 | (2,2,-2) |
| 51.85 | 1.7632 | 10.2 | (2,2,4) |
| 54.54 | 1.6825 | 9.1 | (0,0,9) |
| 54.55 | 1.6822 | 14.3 | (1,3,0) |
| 54.57 | 1.6816 | 7.2 | (1,3,3) |
| 55.68 | 1.6507 | 3.2 | (3,0,3) |
| 56.07 | 1.6403 | 6.8 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-2.95655
eV/atom
Energy/atom
-6.40460
eV/atom
Energy above Hull
0.0536
eV/atom
Uncorrected Energy
-5.7253
eV/atom
Volume/atom
13.42
ų
c/a Ratio
2.9349
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.9992
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.013970
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.688
Element Family
Metalloid-Nonmetal
Solute Fraction
0.313
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9180
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6326
J/mol·K
Ω Parameter
5.5680
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.557%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0854
smaller = more stable mixing
VEC
4.688
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.655
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6622
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-850742
Reference Citation
The crystal structure and related material properties of LiV3OF11 were obtained from the Materials Project database (MP-ID: mp-850742, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_LiV3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24035300
_cell_length_b 5.41180800
_cell_length_c 15.37962900
_cell_angle_alpha 79.93170968
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV3OF11
_chemical_formula_sum 'Li2 V6 O2 F22'
_cell_volume 429.44608776
_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 0.21004000 0.96687500 0.22991500 1.0
Li Li1 1 0.78996000 0.46687500 0.22991500 1.0
V V2 1 0.71860800 0.85167100 0.34019800 1.0
V V3 1 0.24939100 0.00132100 0.99681300 1.0
V V4 1 0.25019900 0.66659000 0.66680000 1.0
V V5 1 0.28139200 0.35167100 0.34019800 1.0
V V6 1 0.75060900 0.50132100 0.99681300 1.0
V V7 1 0.74980100 0.16659000 0.66680000 1.0
O O8 1 0.45211400 0.64555000 0.30922100 1.0
O O9 1 0.54788600 0.14555000 0.30922100 1.0
F F10 1 0.44357600 0.98069400 0.64333600 1.0
F F11 1 0.55618000 0.81421700 0.97590500 1.0
F F12 1 0.94450600 0.85174700 0.69062200 1.0
F F13 1 0.33509100 0.95782200 0.11494600 1.0
F F14 1 0.33699100 0.62502700 0.77970600 1.0
F F15 1 0.67145400 0.77923200 0.45486500 1.0
F F16 1 0.16664200 0.70417500 0.55415800 1.0
F F17 1 0.84046000 0.53928100 0.88445500 1.0
F F18 1 0.85669100 0.84902600 0.22445300 1.0
F F19 1 0.55642400 0.48069400 0.64333600 1.0
F F20 1 0.44382000 0.31421700 0.97590500 1.0
F F21 1 0.95287200 0.51871700 0.35582700 1.0
F F22 1 0.05330000 0.68716700 0.02389900 1.0
F F23 1 0.05549400 0.35174700 0.69062200 1.0
F F24 1 0.66490900 0.45782200 0.11494600 1.0
F F25 1 0.66300900 0.12502700 0.77970600 1.0
F F26 1 0.32854600 0.27923200 0.45486500 1.0
F F27 1 0.83335800 0.20417500 0.55415800 1.0
F F28 1 0.15954000 0.03928100 0.88445500 1.0
F F29 1 0.14330900 0.34902600 0.22445300 1.0
F F30 1 0.04712800 0.01871700 0.35582700 1.0
F F31 1 0.94670000 0.18716700 0.02389900 1.0
