Li2VO3F

High-Entropy Materials HEA

MP-ID: mp-801613 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2VO3F

MP-ID

mp-801613

Elements

Sites

Density

3.0878

g/cm³

Volume

283.56

Å³

Cell a

7.1461

Cell b

7.1497

Cell c

7.1513

α Angle

110.08

β Angle

108.32

γ Angle

109.33

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
15.00	5.9047	73.9	(1,0,0)
15.06	5.8816	59.8	(0,0,1)
15.12	5.8598	61.8	(0,1,-1)
15.16	5.8448	100.0	(0,1,0)
15.20	5.8300	52.0	(1,-1,0)
15.29	5.7949	16.8	(1,0,-1)
21.50	4.1335	10.8	(1,1,-1)
21.69	4.0970	3.0	(1,-1,-1)
26.04	3.4219	9.0	(1,0,1)
26.21	3.4004	1.7	(1,1,0)
26.25	3.3944	5.1	(0,1,-2)
26.28	3.3916	8.4	(2,-1,0)
26.32	3.3857	14.2	(0,1,1)
26.33	3.3843	3.4	(1,-2,1)
26.42	3.3732	15.8	(0,2,-1)
26.44	3.3707	35.5	(2,0,-1)
26.50	3.3637	29.7	(1,1,-2)
26.55	3.3578	3.6	(1,0,-2)
26.55	3.3576	4.6	(1,-2,0)
26.64	3.3468	11.5	(2,-1,-1)
30.27	2.9523	4.2	(2,0,0)
30.51	2.9299	4.5	(0,2,-2)
30.59	2.9224	1.8	(0,2,0)
30.86	2.8974	4.4	(2,0,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.61211

eV/atom

Energy/atom

-4.84929

eV/atom

Energy above Hull

2.0263

eV/atom

Uncorrected Energy

-4.2460

eV/atom

Volume/atom

10.13

Å³

c/a Ratio

1.0007

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0003

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

2.1992

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2070

smaller = more stable mixing

VEC

3.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.282

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtpvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801613

Reference Citation

The crystal structure and related material properties of Li2VO3F were obtained from the Materials Project database (MP-ID: mp-801613, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2VO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14606200
_cell_length_b   7.14970390
_cell_length_c   7.15134409
_cell_angle_alpha   110.07957831
_cell_angle_beta   108.31915604
_cell_angle_gamma   109.33440843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VO3F
_chemical_formula_sum   'Li8 V4 O12 F4'
_cell_volume   283.55514852
_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  0.99759700  0.98953200  0.25513700  1.0
  Li  Li1  1  0.03705900  0.76653000  0.48252700  1.0
  Li  Li2  1  0.76083500  0.04961400  0.47688400  1.0
  Li  Li3  1  0.53151700  0.02313100  0.73120700  1.0
  Li  Li4  1  0.05491200  0.58707800  0.71019000  1.0
  Li  Li5  1  0.24469000  0.48506100  0.51060100  1.0
  Li  Li6  1  0.45085300  0.71737600  0.00869600  1.0
  Li  Li7  1  0.75426800  0.50642600  0.99052400  1.0
  V  V8  1  0.95355600  0.23351700  0.01948400  1.0
  V  V9  1  0.44613200  0.45821700  0.27442700  1.0
  V  V10  1  0.21785800  0.22629200  0.75507100  1.0
  V  V11  1  0.31932600  0.06464900  0.97094300  1.0
  O  O12  1  0.47646300  0.22972400  0.99991400  1.0
  O  O13  1  0.52902900  0.00075300  0.23748500  1.0
  O  O14  1  0.28200200  0.28424700  0.24592600  1.0
  O  O15  1  0.47020700  0.68050500  0.54085200  1.0
  O  O16  1  0.78029600  0.78167600  0.21919700  1.0
  O  O17  1  0.05923400  0.28185300  0.47400700  1.0
  O  O18  1  0.45311400  0.44023700  0.78086100  1.0
  O  O19  1  0.22122300  0.67792000  0.78456700  1.0
  O  O20  1  0.76471200  0.98815300  0.00853600  1.0
  O  O21  1  0.71900200  0.23981000  0.76428100  1.0
  O  O22  1  0.98923300  0.00048900  0.77000500  1.0
  O  O23  1  0.01858700  0.79979500  0.98420600  1.0
  F  F24  1  0.22442700  0.46043600  0.01013900  1.0
  F  F25  1  0.02867200  0.54581800  0.21634800  1.0
  F  F26  1  0.28657900  0.04160800  0.46798800  1.0
  F  F27  1  0.72135700  0.48296100  0.52461900  1.0

Get direct link