Li3V3O5F3

High-Entropy Materials HEA

MP-ID: mp-801976 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3V3O5F3

MP-ID

mp-801976

Elements

Sites

Density

3.3520

g/cm³

Volume

153.89

Å³

Cell a

5.8814

Cell b

5.9707

Cell c

6.0275

α Angle

119.38

β Angle

89.79

γ Angle

118.82

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
17.73	5.0019	40.2	(0,0,1)
18.08	4.9073	41.8	(1,0,0)
18.10	4.9005	100.0	(0,1,-1)
18.36	4.8312	59.5	(1,-1,0)
20.46	4.3410	38.9	(0,1,0)
21.07	4.2156	12.0	(1,-1,1)
21.14	4.2017	16.2	(1,0,-1)
29.12	3.0664	3.4	(1,0,1)
29.54	3.0240	5.9	(1,-1,-1)
29.64	3.0143	7.0	(1,1,-1)
29.65	3.0130	4.0	(0,1,-2)
29.95	2.9837	1.7	(1,-2,1)
30.40	2.9403	2.0	(2,-1,0)
34.07	2.6313	51.7	(0,1,1)
34.30	2.6141	5.9	(1,1,0)
34.68	2.5868	17.6	(0,2,-1)
34.70	2.5851	4.8	(1,-1,2)
34.78	2.5795	8.9	(1,-2,0)
34.95	2.5675	7.9	(1,0,-2)
35.19	2.5505	10.6	(1,1,-2)
35.21	2.5487	46.5	(2,-1,1)
35.25	2.5458	1.1	(1,-2,2)
35.50	2.5289	7.6	(2,0,-1)
35.61	2.5211	35.8	(2,-1,-1)

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Energy Properties

Formation Energy/atom

-0.82244

eV/atom

Energy/atom

-5.35544

eV/atom

Energy above Hull

1.9795

eV/atom

Uncorrected Energy

-4.6468

eV/atom

Volume/atom

10.99

Å³

c/a Ratio

1.0248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.032490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 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

2.6217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.546%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1927

smaller = more stable mixing

VEC

3.786

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)

aaabtqjg aaabwbqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801976

Reference Citation

The crystal structure and related material properties of Li3V3O5F3 were obtained from the Materials Project database (MP-ID: mp-801976, 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_Li3V3O5F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88141500
_cell_length_b   5.97065644
_cell_length_c   6.02746555
_cell_angle_alpha   119.38202679
_cell_angle_beta   89.78977914
_cell_angle_gamma   118.82156780
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V3O5F3
_chemical_formula_sum   'Li3 V3 O5 F3'
_cell_volume   153.88702153
_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  0.01159900  0.98653200  0.02355600  1.0
  Li  Li1  1  0.74726200  0.01293400  0.23271900  1.0
  Li  Li2  1  0.37073400  0.50064900  0.62407900  1.0
  V  V3  1  0.35721200  0.00339800  0.60489500  1.0
  V  V4  1  0.36391000  0.48017900  0.13149000  1.0
  V  V5  1  0.87680200  0.00358300  0.62435100  1.0
  O  O6  1  0.15452700  0.01345900  0.38123100  1.0
  O  O7  1  0.60686700  0.46358300  0.36951800  1.0
  O  O8  1  0.60972100  0.58981400  0.82966700  1.0
  O  O9  1  0.15383000  0.41687100  0.42826200  1.0
  O  O10  1  0.14245700  0.54849100  0.86874400  1.0
  F  F11  1  0.62795100  0.99932100  0.38399200  1.0
  F  F12  1  0.12359200  0.99183500  0.87230800  1.0
  F  F13  1  0.60353500  0.98935300  0.87518700  1.0

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