Li5V6O5F19
High-Entropy Materials HEAMP-ID: mp-777288 · Space group: P1 (#1)
Basic Information
Formula
Li5V6O5F19
MP-ID
mp-777288
Elements
4
Sites
35
Density
2.9160
g/cm³
Volume
444.93
ų
Cell a
5.1847
Å
Cell b
5.3865
Å
Cell c
16.1777
Å
α Angle
80.00
°
β Angle
89.89
°
γ Angle
89.87
°
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 |
|---|---|---|---|
| 16.69 | 5.3106 | 100.0 | (0,0,3) |
| 25.20 | 3.5344 | 38.0 | (1,1,2) |
| 25.27 | 3.5245 | 42.5 | (1,-1,-2) |
| 25.30 | 3.5206 | 39.2 | (1,1,-1) |
| 25.33 | 3.5158 | 39.0 | (1,-1,1) |
| 33.27 | 2.6932 | 12.4 | (0,2,1) |
| 33.76 | 2.6553 | 16.1 | (0,0,6) |
| 34.60 | 2.5923 | 4.8 | (2,0,0) |
| 34.78 | 2.5791 | 1.7 | (1,1,5) |
| 34.87 | 2.5732 | 1.6 | (1,-1,-5) |
| 38.05 | 2.3649 | 6.0 | (1,0,6) |
| 38.10 | 2.3619 | 6.4 | (1,0,-6) |
| 39.42 | 2.2856 | 6.1 | (2,1,2) |
| 39.52 | 2.2802 | 6.0 | (2,-1,-2) |
| 41.51 | 2.1753 | 5.9 | (1,2,-2) |
| 41.56 | 2.1730 | 4.3 | (1,-2,2) |
| 48.70 | 1.8699 | 13.0 | (2,2,1) |
| 48.82 | 1.8655 | 12.0 | (2,-2,-1) |
| 49.20 | 1.8520 | 8.5 | (1,1,8) |
| 49.28 | 1.8491 | 7.1 | (1,-1,-8) |
| 49.46 | 1.8429 | 4.4 | (1,-1,7) |
| 49.48 | 1.8421 | 4.6 | (1,1,-7) |
| 51.63 | 1.7702 | 11.0 | (0,0,9) |
| 51.73 | 1.7672 | 4.8 | (2,2,4) |
Energy Properties
Formation Energy/atom
-2.93189
eV/atom
Energy/atom
-6.50803
eV/atom
Energy above Hull
0.0709
eV/atom
Uncorrected Energy
-5.8677
eV/atom
Volume/atom
12.71
ų
c/a Ratio
3.1203
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.013490
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.543
Element Family
Metalloid-Nonmetal
Solute Fraction
0.457
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1899
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8932
J/mol·K
Ω Parameter
3.4392
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.564%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.2036
smaller = more stable mixing
VEC
4.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.369
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8584
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-777288
Reference Citation
The crystal structure and related material properties of Li5V6O5F19 were obtained from the Materials Project database (MP-ID: mp-777288, 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_Li5V6O5F19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18468617
_cell_length_b 5.38647827
_cell_length_c 16.17766521
_cell_angle_alpha 79.99667953
_cell_angle_beta 89.88711577
_cell_angle_gamma 89.86550603
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5V6O5F19
_chemical_formula_sum 'Li5 V6 O5 F19'
_cell_volume 444.92673839
_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 0.71463600 0.02386400 0.50629500 1.0
Li Li1 1 0.95844400 0.22050600 0.78901600 1.0
Li Li2 1 0.82715300 0.62537300 0.17382100 1.0
Li Li3 1 0.29195300 0.51872000 0.48828500 1.0
Li Li4 1 0.03328600 0.65275500 0.89043100 1.0
V V5 1 0.50871400 0.49188900 0.99993300 1.0
V V6 1 0.02726500 0.36080000 0.33418200 1.0
V V7 1 0.98263400 0.03247500 0.00069900 1.0
V V8 1 0.46584600 0.18881600 0.67178200 1.0
V V9 1 0.52183100 0.80968500 0.32776100 1.0
V V10 1 0.97549200 0.69983300 0.66363900 1.0
O O11 1 0.20947000 0.36014500 0.68772400 1.0
O O12 1 0.28400600 0.54958500 0.35370900 1.0
O O13 1 0.78195400 0.61111300 0.31309400 1.0
O O14 1 0.79142800 0.30362500 0.97901800 1.0
O O15 1 0.78160500 0.94845100 0.64531900 1.0
F F16 1 0.29964500 0.19018400 0.02302100 1.0
F F17 1 0.22038800 0.04470700 0.35457900 1.0
F F18 1 0.71950900 0.10962400 0.32064000 1.0
F F19 1 0.43091500 0.20574600 0.55168700 1.0
F F20 1 0.08275100 0.01643100 0.88586800 1.0
F F21 1 0.07462500 0.37124900 0.22109300 1.0
F F22 1 0.93175700 0.28297800 0.44962100 1.0
F F23 1 0.58536500 0.47631700 0.11163800 1.0
F F24 1 0.61671200 0.12028200 0.77759100 1.0
F F25 1 0.18684600 0.68705600 0.01868600 1.0
F F26 1 0.71631800 0.45675500 0.63983300 1.0
F F27 1 0.91993400 0.58024600 0.78273400 1.0
F F28 1 0.38457400 0.53674600 0.89061200 1.0
F F29 1 0.90851400 0.94516000 0.11267500 1.0
F F30 1 0.09652500 0.71578700 0.55326600 1.0
F F31 1 0.57075500 0.77252200 0.44939100 1.0
F F32 1 0.42450700 0.88431500 0.22032700 1.0
F F33 1 0.28139700 0.86599900 0.69723300 1.0
F F34 1 0.70218200 0.80623900 0.97296700 1.0
