Li5V6O5F19
High-Entropy Materials HEAMP-ID: mp-777783 · Space group: P1 (#1)
Basic Information
Formula
Li5V6O5F19
MP-ID
mp-777783
Elements
4
Sites
35
Density
2.8747
g/cm³
Volume
451.33
ų
Cell a
5.1992
Å
Cell b
5.4059
Å
Cell c
16.2762
Å
α Angle
80.62
°
β Angle
89.73
°
γ Angle
89.56
°
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 |
|---|---|---|---|
| 16.56 | 5.3528 | 100.0 | (0,0,3) |
| 25.09 | 3.5494 | 37.6 | (1,1,2) |
| 25.09 | 3.5487 | 37.1 | (1,1,-1) |
| 25.23 | 3.5298 | 36.5 | (1,-1,1) |
| 25.31 | 3.5196 | 37.2 | (1,-1,-2) |
| 27.48 | 3.2456 | 1.3 | (1,1,-2) |
| 33.14 | 2.7028 | 12.5 | (0,2,1) |
| 33.48 | 2.6764 | 13.4 | (0,0,6) |
| 34.50 | 2.5995 | 4.6 | (2,0,0) |
| 34.65 | 2.5885 | 1.8 | (1,1,-4) |
| 34.70 | 2.5855 | 2.2 | (1,-1,4) |
| 37.75 | 2.3830 | 6.6 | (1,0,6) |
| 37.86 | 2.3762 | 6.9 | (1,0,-6) |
| 39.27 | 2.2943 | 7.1 | (2,1,-1) |
| 39.45 | 2.2841 | 8.2 | (2,-1,1) |
| 41.16 | 2.1934 | 4.6 | (1,2,4) |
| 41.43 | 2.1792 | 5.3 | (1,-2,-4) |
| 48.39 | 1.8809 | 10.6 | (2,2,1) |
| 48.79 | 1.8664 | 11.0 | (2,-2,-1) |
| 48.94 | 1.8611 | 3.5 | (1,1,8) |
| 48.94 | 1.8610 | 8.1 | (1,-1,7) |
| 48.96 | 1.8605 | 7.2 | (1,1,-7) |
| 49.15 | 1.8535 | 4.1 | (1,-1,-8) |
| 51.20 | 1.7843 | 10.5 | (0,0,9) |
Energy Properties
Formation Energy/atom
-2.93758
eV/atom
Energy/atom
-6.51372
eV/atom
Energy above Hull
0.0652
eV/atom
Uncorrected Energy
-5.8734
eV/atom
Volume/atom
12.90
ų
c/a Ratio
3.1305
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0003
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.013290
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-777783
Reference Citation
The crystal structure and related material properties of Li5V6O5F19 were obtained from the Materials Project database (MP-ID: mp-777783, 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 5.19919300
_cell_length_b 5.40585973
_cell_length_c 16.27618149
_cell_angle_alpha 80.61862514
_cell_angle_beta 89.73042037
_cell_angle_gamma 89.55679497
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5V6O5F19
_chemical_formula_sum 'Li5 V6 O5 F19'
_cell_volume 451.32542610
_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 0.45643600 0.62610500 0.55755200 1.0
Li Li1 1 0.04793600 0.69973400 0.87046700 1.0
Li Li2 1 0.28052700 0.19277600 0.15141700 1.0
Li Li3 1 0.03686000 0.12363900 0.56251900 1.0
Li Li4 1 0.76291300 0.64010300 0.17050000 1.0
V V5 1 0.96829000 0.62812100 0.66734500 1.0
V V6 1 0.51757600 0.80648500 0.33552700 1.0
V V7 1 0.02879300 0.02766500 0.00380200 1.0
V V8 1 0.53401800 0.52005500 0.99668700 1.0
V V9 1 0.52129700 0.12904400 0.67238100 1.0
V V10 1 0.99492100 0.33224500 0.33808300 1.0
O O11 1 0.80623000 0.37630600 0.63962000 1.0
O O12 1 0.79835400 0.70350600 0.98528600 1.0
O O13 1 0.69217900 0.88510500 0.63781800 1.0
O O14 1 0.21643400 0.26064400 0.02715100 1.0
O O15 1 0.71340200 0.56530000 0.31211400 1.0
F F16 1 0.71278700 0.21730600 0.97264800 1.0
F F17 1 0.30380600 0.46052700 0.68853900 1.0
F F18 1 0.91176900 0.93331900 0.11867300 1.0
F F19 1 0.57672300 0.76913900 0.44981200 1.0
F F20 1 0.89664600 0.60051600 0.77996200 1.0
F F21 1 0.38253600 0.56531700 0.89204900 1.0
F F22 1 0.41084400 0.90393800 0.22289500 1.0
F F23 1 0.11200700 0.76468800 0.55839100 1.0
F F24 1 0.79071200 0.05815200 0.31395100 1.0
F F25 1 0.29204600 0.10534600 0.35439900 1.0
F F26 1 0.19135900 0.95008700 0.68957700 1.0
F F27 1 0.57393000 0.41372600 0.11976100 1.0
F F28 1 0.08541900 0.02820300 0.89091000 1.0
F F29 1 0.92171400 0.25795300 0.44788100 1.0
F F30 1 0.57682400 0.11068700 0.78054600 1.0
F F31 1 0.07625600 0.39693600 0.22453300 1.0
F F32 1 0.37973300 0.26359300 0.56136100 1.0
F F33 1 0.29352400 0.76450000 0.03163500 1.0
F F34 1 0.20472600 0.60773000 0.35941500 1.0
