Li5V6O5F19

High-Entropy Materials HEA

MP-ID: mp-778233 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li5V6O5F19

MP-ID

mp-778233

Elements

Sites

Density

2.8156

g/cm³

Volume

921.60

Å³

Cell a

7.4462

Cell b

7.6754

Cell c

16.3706

α Angle

83.13

β Angle

82.95

γ Angle

87.70

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
16.48	5.3794	100.0	(0,0,3)
24.63	3.6148	40.1	(0,2,-1)
24.67	3.6093	39.5	(0,2,2)
25.30	3.5206	38.1	(2,0,2)
25.37	3.5111	38.9	(2,0,-1)
27.62	3.2293	1.5	(2,0,3)
32.86	2.7252	12.7	(2,2,1)
33.31	2.6897	14.6	(0,0,6)
34.25	2.6181	3.7	(2,-2,0)
34.28	2.6161	2.0	(0,2,5)
34.67	2.5876	1.6	(2,0,5)
37.52	2.3971	7.3	(1,-1,6)
37.67	2.3879	7.1	(1,-1,-6)
38.65	2.3299	6.5	(1,-3,-2)
39.49	2.2819	6.0	(3,-1,2)
40.47	2.2289	6.4	(1,3,-2)
41.42	2.1797	4.5	(3,1,-2)
47.42	1.9173	12.4	(0,4,1)
48.46	1.8784	4.9	(0,2,-7)
48.57	1.8746	7.8	(0,2,8)
48.80	1.8662	6.6	(2,0,8)
48.97	1.8600	10.5	(4,0,1)
49.00	1.8591	3.5	(2,0,-7)
50.50	1.8074	4.7	(0,4,-2)

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Energy Properties

Formation Energy/atom

-2.94956

eV/atom

Energy/atom

-6.52570

eV/atom

Energy above Hull

0.0532

eV/atom

Uncorrected Energy

-5.8853

eV/atom

Volume/atom

13.17

Å³

c/a Ratio

2.1985

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

0.013020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.543

Element Family

Metalloid-Nonmetal

Solute Fraction

0.457

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1899

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8932

J/mol·K

Ω Parameter

3.4392

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.564%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.2036

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8584

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeazdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778233

Reference Citation

The crystal structure and related material properties of Li5V6O5F19 were obtained from the Materials Project database (MP-ID: mp-778233, 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_Li5V6O5F19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44621000
_cell_length_b   7.67544239
_cell_length_c   16.37059030
_cell_angle_alpha   83.13346446
_cell_angle_beta   82.95440073
_cell_angle_gamma   87.70297534
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5V6O5F19
_chemical_formula_sum   'Li10 V12 O10 F38'
_cell_volume   921.59556989
_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  0.67960100  0.74516000  0.86738100  1.0
  Li  Li1  1  0.67704200  0.96118800  0.15417400  1.0
  Li  Li2  1  0.64156700  0.73742400  0.52759800  1.0
  Li  Li3  1  0.88025900  0.37977700  0.44970000  1.0
  Li  Li4  1  0.17135900  0.86957100  0.51392500  1.0
  Li  Li5  1  0.72334000  0.41717100  0.17445700  1.0
  Li  Li6  1  0.22821900  0.90664700  0.17236900  1.0
  Li  Li7  1  0.35799700  0.29793100  0.45696800  1.0
  Li  Li8  1  0.18069600  0.24676800  0.86462800  1.0
  Li  Li9  1  0.17946300  0.46700500  0.15354000  1.0
  V  V10  1  0.86403100  0.83629300  0.66737600  1.0
  V  V11  1  0.97104500  0.50890600  0.99500700  1.0
  V  V12  1  0.97063000  0.99959400  0.00197900  1.0
  V  V13  1  0.83724200  0.33144300  0.67262500  1.0
  V  V14  1  0.33553500  0.83386900  0.67424500  1.0
  V  V15  1  0.67283200  0.64318900  0.32829300  1.0
  V  V16  1  0.36546200  0.33726300  0.66489300  1.0
  V  V17  1  0.69164200  0.16297500  0.33538900  1.0
  V  V18  1  0.18986700  0.66520100  0.33794200  1.0
  V  V19  1  0.47313900  0.00941200  0.99504800  1.0
  V  V20  1  0.46962000  0.50067300  0.00234200  1.0
  V  V21  1  0.17331300  0.13609900  0.32902800  1.0
  O  O22  1  0.75475500  0.55853900  0.97814900  1.0
  O  O23  1  0.74221700  0.96814800  0.02664600  1.0
  O  O24  1  0.59206600  0.37551600  0.64684900  1.0
  O  O25  1  0.70829600  0.42640300  0.30897100  1.0
  O  O26  1  0.09168200  0.87392500  0.64379800  1.0
  O  O27  1  0.20997000  0.92535600  0.30725400  1.0
  O  O28  1  0.91231600  0.13458300  0.35279300  1.0
  O  O29  1  0.41084000  0.62589700  0.35289300  1.0
  O  O30  1  0.25689200  0.05780600  0.97826400  1.0
  O  O31  1  0.24469900  0.46854700  0.02632200  1.0
  F  F32  1  0.85806200  0.75699300  0.77887400  1.0
  F  F33  1  0.58238400  0.96495300  0.88940300  1.0
  F  F34  1  0.80742700  0.88865800  0.55614800  1.0
  F  F35  1  0.88128200  0.58513400  0.64243300  1.0
  F  F36  1  0.92969100  0.70167900  0.31347100  1.0
  F  F37  1  0.63218200  0.90585600  0.35673700  1.0
  F  F38  1  0.59139000  0.78515000  0.68744400  1.0
  F  F39  1  0.93811700  0.51459100  0.11699200  1.0
  F  F40  1  0.70478800  0.58463400  0.44636200  1.0
  F  F41  1  0.48739300  0.58405500  0.88939000  1.0
  F  F42  1  0.77889500  0.35960500  0.77715500  1.0
  F  F43  1  0.65307500  0.73666100  0.21869100  1.0
  F  F44  1  0.90443600  0.30860400  0.56150900  1.0
  F  F45  1  0.27521700  0.86281900  0.78044800  1.0
  F  F46  1  0.40011100  0.80582600  0.55744000  1.0
  F  F47  1  0.54107800  0.26419000  0.97449100  1.0
  F  F48  1  0.04152500  0.76437000  0.97556900  1.0
  F  F49  1  0.94979200  0.25090400  0.02539600  1.0
  F  F50  1  0.79225900  0.07894100  0.69169000  1.0
  F  F51  1  0.44945100  0.75081400  0.02597100  1.0
  F  F52  1  0.29404200  0.58270400  0.69146600  1.0
  F  F53  1  0.52711500  0.43543400  0.11309600  1.0
  F  F54  1  0.60121100  0.20353200  0.44618900  1.0
  F  F55  1  0.71896300  0.15264100  0.21834700  1.0
  F  F56  1  0.35785800  0.25748300  0.77726400  1.0
  F  F57  1  0.02583700  0.93734500  0.11196100  1.0
  F  F58  1  0.10027900  0.70357800  0.44841500  1.0
  F  F59  1  0.22593600  0.65224800  0.21931400  1.0
  F  F60  1  0.08232600  0.46518800  0.88979600  1.0
  F  F61  1  0.30957000  0.39971700  0.55462700  1.0
  F  F62  1  0.38336200  0.08308700  0.64205100  1.0
  F  F63  1  0.42151700  0.21784000  0.31994300  1.0
  F  F64  1  0.11936100  0.40965100  0.37085200  1.0
  F  F65  1  0.08956800  0.28798000  0.68994000  1.0
  F  F66  1  0.43723100  0.01476200  0.11729000  1.0
  F  F67  1  0.19819500  0.09873700  0.44793800  1.0
  F  F68  1  0.98503600  0.08196700  0.89127000  1.0
  F  F69  1  0.15484600  0.25042400  0.22289700  1.0

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