Li3V4O7F5

High-Entropy Materials HEA

MP-ID: mp-806962 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3V4O7F5

MP-ID

mp-806962

Elements

Sites

Density

3.4946

g/cm³

Volume

205.07

Å³

Cell a

5.0616

Cell b

5.3834

Cell c

8.9366

α Angle

106.74

β Angle

89.07

γ Angle

117.40

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
19.58	4.5344	100.0	(0,1,0)
21.15	4.2003	26.3	(1,-1,1)
21.24	4.1837	1.7	(1,0,-1)
23.78	3.7423	2.9	(0,1,-2)
23.81	3.7363	60.6	(1,0,1)
33.09	2.7070	18.2	(1,1,-1)
33.41	2.6822	21.8	(1,-2,1)
34.29	2.6149	1.6	(1,1,0)
34.70	2.5853	5.6	(1,-1,3)
35.21	2.5486	4.6	(1,0,-3)
36.86	2.4384	1.1	(2,-1,1)
38.61	2.3322	8.5	(1,1,1)
38.67	2.3286	1.2	(0,2,-2)
39.30	2.2924	8.2	(1,-2,-1)
39.76	2.2672	24.2	(0,2,0)
40.07	2.2504	9.2	(1,0,3)
40.23	2.2415	8.0	(1,-2,3)
40.38	2.2339	6.3	(1,1,-3)
40.53	2.2257	5.8	(2,0,0)
40.84	2.2098	13.6	(1,-1,-3)
40.91	2.2060	32.7	(0,1,-4)
41.15	2.1935	2.0	(2,-2,0)
41.17	2.1927	9.2	(2,-1,2)
41.97	2.1528	2.5	(2,-1,-2)

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Energy Properties

Formation Energy/atom

0.14658

eV/atom

Energy/atom

-4.39400

eV/atom

Energy above Hull

2.9526

eV/atom

Uncorrected Energy

-3.6614

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

1.7656

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.019500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.368

Element Family

Metalloid-Nonmetal

Solute Fraction

0.632

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3387

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.1297

J/mol·K

Ω Parameter

3.3869

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1525

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.858

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtxta aaabwcar

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-806962

Reference Citation

The crystal structure and related material properties of Li3V4O7F5 were obtained from the Materials Project database (MP-ID: mp-806962, 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_Li3V4O7F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06156000
_cell_length_b   5.38341483
_cell_length_c   8.93655220
_cell_angle_alpha   106.74377809
_cell_angle_beta   89.06744044
_cell_angle_gamma   117.40142244
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V4O7F5
_chemical_formula_sum   'Li3 V4 O7 F5'
_cell_volume   205.07456266
_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  0.79625600  0.41023000  0.60073900  1.0
  Li  Li1  1  0.55597500  0.42576000  0.85475400  1.0
  Li  Li2  1  0.43730800  0.59135700  0.13808700  1.0
  V  V3  1  0.80136100  0.98817600  0.26080300  1.0
  V  V4  1  0.52805500  0.02163300  0.48123800  1.0
  V  V5  1  0.19875800  0.94986500  0.76104800  1.0
  V  V6  1  0.01547500  0.02628300  0.99792300  1.0
  O  O7  1  0.81746000  0.89951300  0.68068000  1.0
  O  O8  1  0.79824800  0.07055400  0.07018000  1.0
  O  O9  1  0.72418200  0.49775300  0.37654200  1.0
  O  O10  1  0.68279100  0.86966700  0.43750100  1.0
  O  O11  1  0.24670000  0.50658800  0.87893900  1.0
  O  O12  1  0.18118100  0.90136500  0.93302400  1.0
  O  O13  1  0.18842300  0.13244500  0.30820100  1.0
  F  F14  1  0.74276700  0.48307400  0.12291700  1.0
  F  F15  1  0.67754800  0.15167900  0.80770900  1.0
  F  F16  1  0.32372300  0.88208100  0.18097600  1.0
  F  F17  1  0.34307600  0.11187600  0.58016400  1.0
  F  F18  1  0.25009000  0.50725200  0.63131600  1.0

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