LiV4OF11
High-Entropy Materials HEAMP-ID: mp-777854 · Space group: P1 (#1)
Basic Information
Formula
LiV4OF11
MP-ID
mp-777854
Elements
4
Sites
34
Density
3.3545
g/cm³
Volume
431.35
ų
Cell a
5.2046
Å
Cell b
5.5078
Å
Cell c
17.2677
Å
α Angle
83.39
°
β Angle
81.44
°
γ Angle
61.94
°
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 |
|---|---|---|---|
| 23.48 | 3.7889 | 100.0 | (0,1,3) |
| 23.63 | 3.7644 | 99.2 | (1,1,-2) |
| 23.64 | 3.7637 | 99.1 | (1,0,3) |
| 32.54 | 2.7517 | 22.3 | (1,-1,0) |
| 32.61 | 2.7459 | 21.8 | (1,2,1) |
| 32.87 | 2.7251 | 20.8 | (0,1,-5) |
| 34.46 | 2.6023 | 5.4 | (2,1,1) |
| 34.48 | 2.6009 | 6.3 | (1,0,-5) |
| 34.56 | 2.5956 | 6.0 | (1,1,6) |
| 39.62 | 2.2750 | 14.6 | (1,-1,-4) |
| 39.71 | 2.2699 | 14.2 | (1,2,5) |
| 39.76 | 2.2673 | 13.8 | (2,0,2) |
| 39.81 | 2.2642 | 13.8 | (2,2,0) |
| 39.99 | 2.2547 | 14.2 | (1,1,-6) |
| 40.02 | 2.2528 | 13.9 | (1,0,7) |
| 42.07 | 2.1480 | 4.4 | (2,0,-2) |
| 42.18 | 2.1422 | 4.2 | (2,2,4) |
| 42.41 | 2.1316 | 3.8 | (0,0,8) |
| 48.02 | 1.8945 | 20.0 | (0,2,6) |
| 48.36 | 1.8822 | 18.6 | (2,2,-4) |
| 48.37 | 1.8819 | 18.6 | (2,0,6) |
| 52.82 | 1.7333 | 15.0 | (1,-2,-3) |
| 52.92 | 1.7303 | 15.3 | (1,3,4) |
| 53.06 | 1.7260 | 15.0 | (2,-1,3) |
Energy Properties
Formation Energy/atom
-3.11134
eV/atom
Energy/atom
-6.89092
eV/atom
Energy above Hull
0.0516
eV/atom
Uncorrected Energy
-6.1516
eV/atom
Volume/atom
12.69
ų
c/a Ratio
3.3178
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
15.9995
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.037090
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-777854
Reference Citation
The crystal structure and related material properties of LiV4OF11 were obtained from the Materials Project database (MP-ID: mp-777854, 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_LiV4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20462300
_cell_length_b 5.50782364
_cell_length_c 17.26767000
_cell_angle_alpha 83.39282066
_cell_angle_beta 81.43936169
_cell_angle_gamma 61.93499928
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV4OF11
_chemical_formula_sum 'Li2 V8 O2 F22'
_cell_volume 431.35111463
_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 0.45412600 0.41144400 0.68574400 1.0
Li Li1 1 0.58999900 0.49769300 0.31370400 1.0
V V2 1 0.37793400 0.37203300 0.87883000 1.0
V V3 1 0.22450300 0.25975300 0.24369500 1.0
V V4 1 0.86966900 0.87073700 0.37517900 1.0
V V5 1 0.00876300 0.99660100 0.00344800 1.0
V V6 1 0.74981100 0.75252700 0.75065000 1.0
V V7 1 0.14203800 0.13732300 0.61892700 1.0
V V8 1 0.48526500 0.49115700 0.50489300 1.0
V V9 1 0.63991300 0.61511400 0.12959900 1.0
O O10 1 0.84220000 0.47072800 0.21925300 1.0
O O11 1 0.34093400 0.34522900 0.59397900 1.0
F F12 1 0.16726700 0.15803300 0.90806500 1.0
F F13 1 0.56095700 0.19735300 0.43279100 1.0
F F14 1 0.08254500 0.69188400 0.93374100 1.0
F F15 1 0.67563000 0.06974600 0.80932800 1.0
F F16 1 0.65070600 0.64741900 0.40346000 1.0
F F17 1 0.61186100 0.20847500 0.96583200 1.0
F F18 1 0.34951600 0.97087600 0.71744500 1.0
F F19 1 0.07190900 0.09722700 0.34263800 1.0
F F20 1 0.90167700 0.27208300 0.53250400 1.0
F F21 1 0.60120200 0.58399100 0.84052300 1.0
F F22 1 0.80103500 0.44804100 0.68813300 1.0
F F23 1 0.19348500 0.56181100 0.31341000 1.0
F F24 1 0.41739400 0.39617800 0.15645700 1.0
F F25 1 0.08759700 0.71787000 0.46610600 1.0
F F26 1 0.90822100 0.91958700 0.66281200 1.0
F F27 1 0.63679100 0.04226200 0.28692500 1.0
F F28 1 0.40033100 0.78606500 0.03495300 1.0
F F29 1 0.16835600 0.52335900 0.77784800 1.0
F F30 1 0.31806400 0.92388400 0.19011500 1.0
F F31 1 0.93244700 0.31941900 0.05838100 1.0
F F32 1 0.44402500 0.80109900 0.56338800 1.0
F F33 1 0.84540600 0.84579900 0.09163900 1.0
