LiV2O2F3

High-Entropy Materials HEA

MP-ID: mp-801740 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiV2O2F3

MP-ID

mp-801740

Elements

Sites

Density

3.2780

g/cm³

Volume

200.42

Å³

Cell a

3.9590

Cell b

5.3673

Cell c

10.1472

α Angle

90.14

β Angle

90.00

γ Angle

111.64

Space Group

P-1

Point Group

-1

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
8.71	10.1472	100.0	(0,0,1)
17.78	4.9889	42.6	(0,1,0)
19.85	4.4724	8.2	(0,1,1)
24.19	3.6799	4.7	(1,-1,0)
24.19	3.6799	30.2	(1,0,0)
25.07	3.5526	19.2	(0,1,2)
25.74	3.4605	7.0	(1,-1,1)
25.76	3.4583	25.3	(1,-1,-1)
26.35	3.3824	2.2	(0,0,3)
29.98	2.9802	3.6	(1,-1,2)
30.01	2.9775	5.0	(1,-1,-2)
31.93	2.8030	21.3	(0,1,-3)
32.01	2.7962	21.0	(0,1,3)
35.24	2.5466	10.8	(1,-2,0)
36.05	2.4915	3.6	(1,-1,3)
36.36	2.4711	7.1	(1,-2,1)
37.09	2.4238	3.4	(0,2,-1)
37.14	2.4209	1.2	(0,2,1)
39.57	2.2778	3.8	(1,-2,2)
39.63	2.2741	11.3	(1,-2,-2)
39.63	2.2741	1.6	(1,1,2)
39.82	2.2637	18.8	(0,1,-4)
40.24	2.2409	4.8	(0,2,-2)
40.33	2.2362	3.6	(0,2,2)

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Energy Properties

Formation Energy/atom

-1.70827

eV/atom

Energy/atom

-6.17281

eV/atom

Energy above Hull

1.2315

eV/atom

Uncorrected Energy

-5.4028

eV/atom

Volume/atom

12.53

Å³

c/a Ratio

2.5631

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.375

Element Family

Metalloid-Nonmetal

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

3.9996

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.853%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1722

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabtqae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801740

Reference Citation

The crystal structure and related material properties of LiV2O2F3 were obtained from the Materials Project database (MP-ID: mp-801740, 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_LiV2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95895500
_cell_length_b   5.36727082
_cell_length_c   10.14719125
_cell_angle_alpha   90.14036936
_cell_angle_beta   90.00000000
_cell_angle_gamma   111.64195676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV2O2F3
_chemical_formula_sum   'Li2 V4 O4 F6'
_cell_volume   200.41532163
_cell_formula_units_Z   2
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  0.86537400  0.26283200  0.05408300  1.0
  Li  Li1  1  0.12820500  0.73716800  0.94591700  1.0
  V  V2  1  0.86176200  0.27575900  0.44566000  1.0
  V  V3  1  0.80998400  0.37821000  0.74445900  1.0
  V  V4  1  0.18819400  0.62179000  0.25554100  1.0
  V  V5  1  0.13752100  0.72424100  0.55434000  1.0
  O  O6  1  0.95761900  0.08384000  0.61963300  1.0
  O  O7  1  0.30565700  0.38811400  0.42192600  1.0
  O  O8  1  0.69377100  0.61188600  0.57807400  1.0
  O  O9  1  0.04145800  0.91616000  0.38036700  1.0
  F  F10  1  0.95048400  0.09828800  0.88009300  1.0
  F  F11  1  0.30759100  0.38372200  0.09641500  1.0
  F  F12  1  0.73718900  0.52467800  0.26063600  1.0
  F  F13  1  0.26259400  0.47320000  0.73958400  1.0
  F  F14  1  0.69131400  0.61627800  0.90358500  1.0
  F  F15  1  0.04877200  0.90171200  0.11990700  1.0

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