Li3VO3F2

High-Entropy Materials HEA

MP-ID: mp-799262 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3VO3F2

MP-ID

mp-799262

Elements

Sites

Density

2.5407

g/cm³

Volume

103.11

Å³

Cell a

3.9038

Cell b

5.1913

Cell c

6.0439

α Angle

113.03

β Angle

89.47

γ Angle

112.05

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
16.15	5.4894	100.0	(0,0,1)
19.99	4.4425	18.0	(0,1,-1)
20.32	4.3704	12.6	(0,1,0)
24.94	3.5708	36.0	(1,0,0)
25.03	3.5578	18.8	(1,-1,0)
27.31	3.2655	14.3	(1,-1,1)
27.51	3.2419	11.1	(1,0,-1)
30.36	2.9443	55.2	(0,1,-2)
31.03	2.8818	18.3	(0,1,1)
32.03	2.7942	6.2	(1,0,1)
32.35	2.7672	4.4	(1,-1,-1)
32.62	2.7447	3.1	(0,0,2)
36.41	2.4679	2.9	(1,-2,1)
36.43	2.4662	3.1	(1,1,-1)
37.39	2.4052	6.7	(0,2,-1)
37.62	2.3909	7.4	(1,-1,2)
38.46	2.3404	4.0	(1,1,0)
38.65	2.3294	6.2	(1,-2,0)
40.62	2.2213	3.3	(0,2,-2)
41.32	2.1852	5.5	(0,2,0)
41.42	2.1797	7.8	(1,-2,2)
41.65	2.1686	5.4	(1,1,-2)
44.78	2.0240	2.3	(1,0,2)
45.00	2.0145	11.1	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.58034

eV/atom

Energy/atom

-4.30075

eV/atom

Energy above Hull

2.1749

eV/atom

Uncorrected Energy

-3.8542

eV/atom

Volume/atom

11.46

Å³

c/a Ratio

1.5482

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

2.2315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.491%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2783

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.070

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtmiw aaabwbmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-799262

Reference Citation

The crystal structure and related material properties of Li3VO3F2 were obtained from the Materials Project database (MP-ID: mp-799262, 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_Li3VO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90375600
_cell_length_b   5.19129533
_cell_length_c   6.04385241
_cell_angle_alpha   113.02621039
_cell_angle_beta   89.47294195
_cell_angle_gamma   112.05083236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3VO3F2
_chemical_formula_sum   'Li3 V1 O3 F2'
_cell_volume   103.10845907
_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  0.25375700  0.15636100  0.67587400  1.0
  Li  Li1  1  0.68226600  0.56571200  0.89682600  1.0
  Li  Li2  1  0.74173500  0.77314100  0.35357400  1.0
  V  V3  1  0.94795100  0.02792600  0.97837000  1.0
  O  O4  1  0.12772800  0.54135200  0.84890200  1.0
  O  O5  1  0.52193100  0.97424500  0.02112500  1.0
  O  O6  1  0.81559700  0.19146100  0.72079700  1.0
  F  F7  1  0.17703500  0.67717800  0.33083300  1.0
  F  F8  1  0.87826500  0.37264300  0.17995300  1.0

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