Li4V5O9F

High-Entropy Materials HEA

MP-ID: mp-801731 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4V5O9F

MP-ID

mp-801731

Elements

Sites

Density

3.8147

g/cm³

Volume

193.91

Å³

Cell a

3.0109

Cell b

5.2237

Cell c

13.1278

α Angle

100.91

β Angle

90.00

γ Angle

106.65

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
6.87	12.8690	1.3	(0,0,1)
20.61	4.3094	93.4	(0,1,1)
30.06	2.9732	100.0	(0,1,-4)
31.46	2.8432	4.6	(1,-1,1)
34.86	2.5738	16.7	(0,0,5)
34.86	2.5738	16.5	(1,0,2)
36.57	2.4575	3.3	(1,0,-3)
38.51	2.3377	21.2	(0,2,-3)
40.77	2.2133	7.2	(1,-2,0)
41.26	2.1881	6.8	(1,1,-2)
41.93	2.1547	2.6	(0,2,2)
43.40	2.0851	8.6	(1,-1,-4)
48.69	1.8702	21.1	(1,1,3)
49.64	1.8365	1.6	(0,1,6)
50.67	1.8017	1.8	(1,-2,5)
51.65	1.7697	6.5	(1,-1,6)
55.09	1.6671	12.5	(1,2,-1)
55.15	1.6654	1.6	(0,3,-2)
57.74	1.5966	10.6	(1,-3,-1)
58.53	1.5769	11.0	(1,-2,-5)
58.72	1.5723	1.7	(1,-3,4)
61.02	1.5184	1.1	(1,1,-7)
61.37	1.5106	9.5	(1,0,7)
62.47	1.4866	8.1	(0,2,-8)

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Energy Properties

Formation Energy/atom

-1.00399

eV/atom

Energy/atom

-6.24091

eV/atom

Energy above Hull

1.5711

eV/atom

Uncorrected Energy

-5.4438

eV/atom

Volume/atom

10.21

Å³

c/a Ratio

4.3601

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9970

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051550

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.474

Element Family

Metalloid-Nonmetal

Solute Fraction

0.526

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1883

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8792

J/mol·K

Ω Parameter

2.2289

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.672%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1040

smaller = more stable mixing

VEC

3.684

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.097

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8571

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtpzv aaabwbpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801731

Reference Citation

The crystal structure and related material properties of Li4V5O9F were obtained from the Materials Project database (MP-ID: mp-801731, 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_Li4V5O9F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01087400
_cell_length_b   5.22365016
_cell_length_c   13.12776572
_cell_angle_alpha   100.91186390
_cell_angle_beta   90.00040590
_cell_angle_gamma   106.65435021
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V5O9F
_chemical_formula_sum   'Li4 V5 O9 F1'
_cell_volume   193.90922528
_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  0.20379600  0.60366100  0.39854900  1.0
  Li  Li1  1  0.40103800  0.19066800  0.79981000  1.0
  Li  Li2  1  0.80552100  0.40364700  0.59704100  1.0
  Li  Li3  1  0.59765900  0.81650600  0.19413300  1.0
  V  V4  1  0.10556200  0.79822500  0.69864300  1.0
  V  V5  1  0.31250500  0.41577300  0.10501300  1.0
  V  V6  1  0.67687800  0.55832000  0.89821000  1.0
  V  V7  1  0.50728300  0.00045200  0.50074000  1.0
  V  V8  1  0.90698600  0.19918800  0.30399600  1.0
  O  O9  1  0.14646200  0.17639400  0.55271900  1.0
  O  O10  1  0.05675700  0.41497100  0.84412400  1.0
  O  O11  1  0.46653100  0.62080500  0.64861200  1.0
  O  O12  1  0.26716300  0.02848800  0.25128900  1.0
  O  O13  1  0.54869800  0.37538000  0.35559300  1.0
  O  O14  1  0.74246100  0.95923000  0.75534200  1.0
  O  O15  1  0.68856300  0.27728100  0.04939500  1.0
  O  O16  1  0.94703200  0.57522400  0.16010900  1.0
  O  O17  1  0.86863300  0.82036400  0.45134000  1.0
  F  F18  1  0.33036600  0.78122400  0.94082400  1.0

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