Li11V6O5F19

High-Entropy Materials HEA

MP-ID: mp-780480 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li11V6O5F19

MP-ID

mp-780480

Elements

Sites

Density

3.0487

g/cm³

Volume

448.25

Å³

Cell a

5.1306

Cell b

5.4604

Cell c

16.2046

α Angle

98.98

β Angle

90.07

γ Angle

91.47

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
5.52	16.0057	1.3	(0,0,1)
16.62	5.3352	100.0	(0,0,3)
24.85	3.5825	41.3	(1,-1,-1)
25.05	3.5544	30.8	(1,-1,2)
25.50	3.4929	42.8	(1,1,1)
25.57	3.4831	29.7	(1,1,-2)
32.82	2.7291	21.0	(0,2,-1)
33.60	2.6676	7.7	(0,0,6)
34.38	2.6087	4.0	(1,-1,-4)
34.82	2.5764	12.2	(1,-1,5)
34.95	2.5669	1.5	(1,1,4)
34.99	2.5644	3.5	(2,0,0)
35.12	2.5553	9.6	(1,1,-5)
36.81	2.4420	7.4	(0,2,2)
37.19	2.4176	1.7	(0,2,-4)
37.94	2.3718	15.9	(1,0,-6)
38.11	2.3615	14.2	(1,0,6)
38.88	2.3161	3.2	(2,0,-3)
39.05	2.3065	4.3	(2,0,3)
39.44	2.2848	14.4	(2,-1,2)
40.14	2.2467	13.9	(2,1,-2)
40.51	2.2268	13.5	(1,-2,-2)
41.35	2.1834	11.4	(1,2,2)
47.36	1.9196	2.7	(0,2,5)

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Energy Properties

Formation Energy/atom

-2.98658

eV/atom

Energy/atom

-6.31873

eV/atom

Energy above Hull

0.0803

eV/atom

Uncorrected Energy

-5.7721

eV/atom

Volume/atom

10.93

Å³

c/a Ratio

3.1584

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.463

Element Family

Metalloid-Nonmetal

Solute Fraction

0.537

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2473

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3697

J/mol·K

Ω Parameter

2.2332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.3353

smaller = more stable mixing

VEC

3.805

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.195

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8997

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabunlb aaadrppb aaadznqv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780480

Reference Citation

The crystal structure and related material properties of Li11V6O5F19 were obtained from the Materials Project database (MP-ID: mp-780480, 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…

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Raw CIF Data

# generated using pymatgen
data_Li11V6O5F19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13056400
_cell_length_b   5.46044431
_cell_length_c   16.20455697
_cell_angle_alpha   98.98120835
_cell_angle_beta   90.06980342
_cell_angle_gamma   91.47255432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11V6O5F19
_chemical_formula_sum   'Li11 V6 O5 F19'
_cell_volume   448.25296948
_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  0.49102400  0.24042000  0.55867300  1.0
  Li  Li1  1  0.00249500  0.39800000  0.89929700  1.0
  Li  Li2  1  0.51425500  0.28023400  0.79537600  1.0
  Li  Li3  1  0.98824200  0.09096500  0.22877800  1.0
  Li  Li4  1  0.49049900  0.11816200  0.10966300  1.0
  Li  Li5  1  0.00129000  0.24917800  0.43144700  1.0
  Li  Li6  1  0.00221400  0.71570900  0.55632500  1.0
  Li  Li7  1  0.50160300  0.85656600  0.88642200  1.0
  Li  Li8  1  0.01060500  0.58020100  0.10052200  1.0
  Li  Li9  1  0.50105200  0.54943900  0.22197400  1.0
  Li  Li10  1  0.49196800  0.79561400  0.44180500  1.0
  V  V11  1  0.98738300  0.35131700  0.66640700  1.0
  V  V12  1  0.49878400  0.16821800  0.33484300  1.0
  V  V13  1  0.51827100  0.81735300  0.66409200  1.0
  V  V14  1  0.50441500  0.49112200  0.00197100  1.0
  V  V15  1  0.00455400  0.99208500  0.00103200  1.0
  V  V16  1  0.00037500  0.66693000  0.33348500  1.0
  O  O17  1  0.80574800  0.35291100  0.30660700  1.0
  O  O18  1  0.69449400  0.51725900  0.62954500  1.0
  O  O19  1  0.80924400  0.67757900  0.97216500  1.0
  O  O20  1  0.20302000  0.30526800  0.03517900  1.0
  O  O21  1  0.19965800  0.97653100  0.36592900  1.0
  F  F22  1  0.82468500  0.00893500  0.62155300  1.0
  F  F23  1  0.68914800  0.16506500  0.95353600  1.0
  F  F24  1  0.32654300  0.17618100  0.68949200  1.0
  F  F25  1  0.64421700  0.15055100  0.45079700  1.0
  F  F26  1  0.87249500  0.35895900  0.78168400  1.0
  F  F27  1  0.35160500  0.19002200  0.22047200  1.0
  F  F28  1  0.85156500  0.00546800  0.11806900  1.0
  F  F29  1  0.13706400  0.34699000  0.54888200  1.0
  F  F30  1  0.36481000  0.50147100  0.88423600  1.0
  F  F31  1  0.31083200  0.49273000  0.38259200  1.0
  F  F32  1  0.18242200  0.67087200  0.69766900  1.0
  F  F33  1  0.85034200  0.68263100  0.44948800  1.0
  F  F34  1  0.14275900  0.65572600  0.21746600  1.0
  F  F35  1  0.65450800  0.47404300  0.11660000  1.0
  F  F36  1  0.60293100  0.91895600  0.77994800  1.0
  F  F37  1  0.15895400  0.99424000  0.89095100  1.0
  F  F38  1  0.36013700  0.84780000  0.55338900  1.0
  F  F39  1  0.68330900  0.83930500  0.28831900  1.0
  F  F40  1  0.31459100  0.81581500  0.04958800  1.0

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