Li3VOF5
High-Entropy Materials HEAMP-ID: mp-801461 · Space group: P1 (#1)
Basic Information
Formula
Li3VOF5
MP-ID
mp-801461
Elements
4
Sites
40
Density
2.8359
g/cm³
Volume
428.05
ų
Cell a
9.8436
Å
Cell b
8.6127
Å
Cell c
5.0490
Å
α Angle
90.12
°
β Angle
90.17
°
γ Angle
90.18
°
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 |
|---|---|---|---|
| 13.64 | 6.4919 | 100.0 | (1,-1,0) |
| 13.68 | 6.4718 | 99.3 | (1,1,0) |
| 18.02 | 4.9218 | 49.5 | (2,0,0) |
| 19.74 | 4.4979 | 1.1 | (1,0,-1) |
| 22.29 | 3.9878 | 1.2 | (1,1,-1) |
| 27.25 | 3.2729 | 2.1 | (0,2,1) |
| 27.48 | 3.2459 | 5.9 | (2,-2,0) |
| 27.57 | 3.2359 | 5.2 | (2,2,0) |
| 28.68 | 3.1122 | 1.4 | (1,-2,1) |
| 28.78 | 3.1018 | 1.1 | (1,2,1) |
| 32.46 | 2.7584 | 5.8 | (1,-3,0) |
| 32.51 | 2.7537 | 5.4 | (1,3,0) |
| 32.80 | 2.7308 | 1.8 | (2,-2,-1) |
| 32.82 | 2.7288 | 1.3 | (2,2,-1) |
| 32.93 | 2.7200 | 1.2 | (2,2,1) |
| 34.19 | 2.6229 | 1.2 | (3,1,-1) |
| 34.22 | 2.6205 | 2.9 | (3,-1,1) |
| 34.30 | 2.6147 | 3.3 | (3,1,1) |
| 36.51 | 2.4609 | 6.3 | (4,0,0) |
| 36.73 | 2.4471 | 13.6 | (1,0,-2) |
| 36.78 | 2.4436 | 13.5 | (1,0,2) |
| 37.09 | 2.4240 | 7.6 | (0,1,-2) |
| 37.13 | 2.4212 | 8.5 | (0,1,2) |
| 37.14 | 2.4205 | 1.7 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-1.48439
eV/atom
Energy/atom
-4.41755
eV/atom
Energy above Hull
1.5768
eV/atom
Uncorrected Energy
-3.9479
eV/atom
Volume/atom
10.70
ų
c/a Ratio
0.5129
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.6970
μB
Mag. Ordering
FiM
Mag. Sites
9
Magnetization/Volume
0.013310
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1683
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7131
J/mol·K
Ω Parameter
2.2394
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
52.550%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.3666
smaller = more stable mixing
VEC
3.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.677
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8427
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-801461
Reference Citation
The crystal structure and related material properties of Li3VOF5 were obtained from the Materials Project database (MP-ID: mp-801461, 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_Li3VOF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84363900
_cell_length_b 8.61268692
_cell_length_c 5.04903572
_cell_angle_alpha 90.12384648
_cell_angle_beta 90.16845931
_cell_angle_gamma 90.17877255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3VOF5
_chemical_formula_sum 'Li12 V4 O4 F20'
_cell_volume 428.05321928
_cell_formula_units_Z 4
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 0.45932100 0.48703600 0.10911000 1.0
Li Li1 1 0.85392500 0.01214800 0.12806700 1.0
Li Li2 1 0.04454000 0.49278000 0.14919500 1.0
Li Li3 1 0.54451300 0.00774200 0.34837400 1.0
Li Li4 1 0.35035900 0.50049400 0.37261900 1.0
Li Li5 1 0.95983500 0.00219900 0.39155200 1.0
Li Li6 1 0.04382300 0.49990800 0.60575000 1.0
Li Li7 1 0.64898500 0.00626400 0.62540800 1.0
Li Li8 1 0.45120900 0.50547700 0.64813500 1.0
Li Li9 1 0.95294600 0.00265200 0.85369200 1.0
Li Li10 1 0.15016100 0.51346100 0.87211500 1.0
Li Li11 1 0.54585100 0.99618900 0.89441700 1.0
V V12 1 0.24046400 0.97054700 0.10712000 1.0
V V13 1 0.74044100 0.52436000 0.38254000 1.0
V V14 1 0.25965600 0.02427500 0.61811000 1.0
V V15 1 0.76032900 0.50008600 0.87226100 1.0
O O16 1 0.09496500 0.83268900 0.01367300 1.0
O O17 1 0.39954800 0.85533000 0.03121300 1.0
O O18 1 0.74267800 0.80034600 0.47618400 1.0
O O19 1 0.25731900 0.30125800 0.52525600 1.0
F F20 1 0.24246300 0.31648100 0.02483900 1.0
F F21 1 0.06555100 0.14697600 0.22794300 1.0
F F22 1 0.23145900 0.69836100 0.24212200 1.0
F F23 1 0.38014300 0.18342700 0.24689500 1.0
F F24 1 0.88759500 0.67795500 0.24926600 1.0
F F25 1 0.73335100 0.19430000 0.26427600 1.0
F F26 1 0.55860800 0.64143700 0.27208200 1.0
F F27 1 0.90945600 0.33982400 0.47487500 1.0
F F28 1 0.58757100 0.31738900 0.49031900 1.0
F F29 1 0.41170100 0.81726600 0.51021000 1.0
F F30 1 0.09004600 0.83924700 0.52601400 1.0
F F31 1 0.44102500 0.14380200 0.72881400 1.0
F F32 1 0.26661800 0.69477000 0.73584600 1.0
F F33 1 0.11282200 0.17945500 0.75187400 1.0
F F34 1 0.61054700 0.68396700 0.75076800 1.0
F F35 1 0.76925300 0.17863500 0.75986500 1.0
F F36 1 0.94147900 0.64702900 0.77333200 1.0
F F37 1 0.58935700 0.34352800 0.97494600 1.0
F F38 1 0.75444700 0.82918700 0.97946800 1.0
F F39 1 0.91563600 0.32056600 0.99145500 1.0
