LiV4OF11

High-Entropy Materials HEA

MP-ID: mp-849737 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiV4OF11

MP-ID

mp-849737

Elements

Sites

Density

3.3102

g/cm³

Volume

437.12

Å³

Cell a

5.2367

Cell b

5.5414

Cell c

17.2278

α Angle

83.63

β Angle

82.16

γ Angle

62.12

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
23.35	3.8092	98.5	(0,1,3)
23.43	3.7967	94.5	(1,1,-2)
23.67	3.7596	100.0	(1,0,3)
32.24	2.7765	17.0	(1,-1,0)
32.42	2.7614	21.5	(1,2,1)
32.83	2.7284	17.4	(0,1,-5)
34.20	2.6221	8.3	(1,0,-5)
34.25	2.6180	5.8	(2,1,1)
34.70	2.5853	4.1	(1,1,6)
39.21	2.2975	13.1	(1,-1,-4)
39.53	2.2797	10.7	(2,0,2)
39.54	2.2794	13.5	(2,2,0)
39.66	2.2725	11.6	(1,2,5)
39.76	2.2673	12.8	(1,1,-6)
40.19	2.2436	10.5	(1,0,7)
41.58	2.1718	2.3	(2,0,-2)
42.16	2.1436	3.8	(2,2,4)
42.43	2.1303	3.0	(0,0,8)
47.75	1.9046	20.9	(0,2,6)
47.92	1.8984	18.9	(2,2,-4)
48.42	1.8798	19.0	(2,0,6)
52.27	1.7500	13.4	(1,-2,-3)
52.64	1.7388	15.0	(1,3,4)
52.74	1.7355	12.2	(2,-1,3)

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Energy Properties

Formation Energy/atom

-3.10654

eV/atom

Energy/atom

-6.88612

eV/atom

Energy above Hull

0.0564

eV/atom

Uncorrected Energy

-6.1468

eV/atom

Volume/atom

12.86

Å³

c/a Ratio

3.2898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.647

Element Family

Metalloid-Nonmetal

Solute Fraction

0.353

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9554

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9436

J/mol·K

Ω Parameter

5.9361

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.120%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1254

smaller = more stable mixing

VEC

4.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.774

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6892

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefqce

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849737

Reference Citation

The crystal structure and related material properties of LiV4OF11 were obtained from the Materials Project database (MP-ID: mp-849737, 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_LiV4OF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23672100
_cell_length_b   5.54141036
_cell_length_c   17.22778794
_cell_angle_alpha   83.63258119
_cell_angle_beta   82.16091488
_cell_angle_gamma   62.11513943
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV4OF11
_chemical_formula_sum   'Li2 V8 O2 F22'
_cell_volume   437.11931013
_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  0.48332800  0.34375500  0.70792800  1.0
  Li  Li1  1  0.51667200  0.65624500  0.29207200  1.0
  V  V2  1  0.78177900  0.73219100  0.75474300  1.0
  V  V3  1  0.35896300  0.38619300  0.87344400  1.0
  V  V4  1  0.87137400  0.87915000  0.37637300  1.0
  V  V5  1  0.50000000  0.50000000  0.50000000  1.0
  V  V6  1  0.00000000  0.00000000  0.00000000  1.0
  V  V7  1  0.64103700  0.61380700  0.12655600  1.0
  V  V8  1  0.21822100  0.26780900  0.24525700  1.0
  V  V9  1  0.12862600  0.12085000  0.62362700  1.0
  O  O10  1  0.15236600  0.53089700  0.78368400  1.0
  O  O11  1  0.84763400  0.46910300  0.21631600  1.0
  F  F12  1  0.07684800  0.68372400  0.94030400  1.0
  F  F13  1  0.17961400  0.57601500  0.31493000  1.0
  F  F14  1  0.66345300  0.09492000  0.80165100  1.0
  F  F15  1  0.10679000  0.70330700  0.46557600  1.0
  F  F16  1  0.42176400  0.39196600  0.16096800  1.0
  F  F17  1  0.61332000  0.20722600  0.96047400  1.0
  F  F18  1  0.34820400  0.34599800  0.59727800  1.0
  F  F19  1  0.62509100  0.03869600  0.29087100  1.0
  F  F20  1  0.83590100  0.84783500  0.09017100  1.0
  F  F21  1  0.57823600  0.60803400  0.83903200  1.0
  F  F22  1  0.58661300  0.17770700  0.44191700  1.0
  F  F23  1  0.92315200  0.31627600  0.05969600  1.0
  F  F24  1  0.90250900  0.91618200  0.65693500  1.0
  F  F25  1  0.65179600  0.65400200  0.40272200  1.0
  F  F26  1  0.16409900  0.15216500  0.90982900  1.0
  F  F27  1  0.89321000  0.29669300  0.53442400  1.0
  F  F28  1  0.09749100  0.08381800  0.34306500  1.0
  F  F29  1  0.38668000  0.79277400  0.03952600  1.0
  F  F30  1  0.82038600  0.42398500  0.68507000  1.0
  F  F31  1  0.33654700  0.90508000  0.19834900  1.0
  F  F32  1  0.41338700  0.82229300  0.55808300  1.0
  F  F33  1  0.37490900  0.96130400  0.70912900  1.0

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