Li3V3O3F5

High-Entropy Materials HEA

MP-ID: mp-806032 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3V3O3F5

MP-ID

mp-806032

Elements

Sites

Density

3.2747

g/cm³

Volume

160.56

Å³

Cell a

6.0235

Cell b

6.0749

Cell c

6.0828

α Angle

118.80

β Angle

90.29

γ Angle

119.68

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.56	5.0505	36.9	(0,0,1)
17.85	4.9699	25.7	(1,-1,0)
17.89	4.9583	25.4	(1,0,0)
17.94	4.9438	100.0	(0,1,-1)
20.26	4.3822	27.0	(0,1,0)
20.70	4.2901	18.8	(1,0,-1)
20.81	4.2689	9.5	(1,-1,1)
28.86	3.0933	3.1	(1,-1,-1)
28.99	3.0798	4.0	(1,0,1)
29.37	3.0406	1.8	(0,1,-2)
29.39	3.0386	4.4	(1,1,-1)
29.42	3.0363	3.1	(1,-2,1)
29.66	3.0117	2.3	(2,-1,0)
33.73	2.6571	33.4	(0,1,1)
34.07	2.6312	6.3	(1,-2,0)
34.14	2.6261	3.0	(1,1,0)
34.31	2.6135	6.6	(1,0,-2)
34.36	2.6103	19.8	(0,2,-1)
34.46	2.6023	5.0	(1,-1,2)
34.59	2.5930	31.3	(2,-1,-1)
34.75	2.5819	2.5	(1,1,-2)
34.77	2.5804	28.2	(2,-1,1)
34.84	2.5750	5.1	(2,0,-1)
34.85	2.5743	2.2	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.61746

eV/atom

Energy/atom

-4.71712

eV/atom

Energy above Hull

2.2863

eV/atom

Uncorrected Energy

-4.0406

eV/atom

Volume/atom

11.47

Å³

c/a Ratio

1.0099

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.357

Element Family

Metalloid-Nonmetal

Solute Fraction

0.643

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3580

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2905

J/mol·K

Ω Parameter

2.6209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.596%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2576

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.567

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9796

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtwjg aaabwbpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-806032

Reference Citation

The crystal structure and related material properties of Li3V3O3F5 were obtained from the Materials Project database (MP-ID: mp-806032, 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

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Raw CIF Data

# generated using pymatgen
data_Li3V3O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02346200
_cell_length_b   6.07486871
_cell_length_c   6.08282343
_cell_angle_alpha   118.79830892
_cell_angle_beta   90.28662970
_cell_angle_gamma   119.67904229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V3O3F5
_chemical_formula_sum   'Li3 V3 O3 F5'
_cell_volume   160.56141710
_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  0.03110200  0.04131900  0.98963600  1.0
  Li  Li1  1  0.10605400  0.49027200  0.63971800  1.0
  Li  Li2  1  0.25271100  0.98840100  0.24155800  1.0
  V  V3  1  0.12558900  0.50066300  0.12415000  1.0
  V  V4  1  0.11259600  0.97608800  0.63675400  1.0
  V  V5  1  0.59267200  0.97878100  0.63560800  1.0
  O  O6  1  0.44807400  0.58259300  0.84406700  1.0
  O  O7  1  0.81645500  0.43105300  0.39714700  1.0
  O  O8  1  0.93413200  0.54889100  0.84161300  1.0
  F  F9  1  0.84414600  0.98697800  0.38937800  1.0
  F  F10  1  0.36696000  0.98935700  0.38769400  1.0
  F  F11  1  0.40540500  0.01382800  0.85888400  1.0
  F  F12  1  0.88355600  0.00715200  0.86268200  1.0
  F  F13  1  0.33054800  0.46462300  0.40111200  1.0

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