Li3VFe3O8

High-Entropy Materials HEA

MP-ID: mp-762710 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3VFe3O8

MP-ID

mp-762710

Elements

Sites

Density

4.2479

g/cm³

Volume

143.58

Å³

Cell a

5.8804

Cell b

5.8804

Cell c

5.8770

α Angle

60.23

β Angle

60.23

γ Angle

59.46

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
18.40	4.8212	100.0	(0,0,1)
35.65	2.5182	13.2	(2,2,1)
36.04	2.4923	26.7	(2,0,1)
37.30	2.4106	4.0	(0,0,2)
37.46	2.4007	3.6	(2,2,2)
37.58	2.3933	7.1	(2,0,0)
43.19	2.0946	24.3	(2,2,0)
43.74	2.0698	46.9	(2,0,2)
47.62	1.9096	8.4	(2,0,-1)
47.72	1.9057	4.4	(2,2,3)
57.09	1.6133	4.9	(2,2,-1)
57.33	1.6071	1.8	(0,0,3)
57.71	1.5974	9.2	(2,0,3)
63.04	1.4745	12.5	(2,0,-2)
63.26	1.4700	13.1	(4,2,2)
63.30	1.4692	6.2	(2,2,4)
63.84	1.4580	6.4	(2,-2,0)
66.33	1.4092	4.9	(4,2,1)
66.66	1.4030	4.5	(4,2,3)
67.06	1.3956	4.6	(2,-2,1)
74.71	1.2706	1.4	(4,4,3)
75.32	1.2618	2.5	(4,0,1)
75.49	1.2594	1.3	(4,2,0)
75.91	1.2535	1.5	(2,0,4)

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Energy Properties

Formation Energy/atom

-2.00278

eV/atom

Energy/atom

-7.32308

eV/atom

Energy above Hull

0.0986

eV/atom

Uncorrected Energy

-9.4653

eV/atom

Volume/atom

9.57

Å³

c/a Ratio

0.9994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9843

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.111330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

12.5731

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.364%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0361

smaller = more stable mixing

VEC

4.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.481

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaagjslw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762710

Reference Citation

The crystal structure and related material properties of Li3VFe3O8 were obtained from the Materials Project database (MP-ID: mp-762710, 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_Li3VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88038987
_cell_length_b   5.88038987
_cell_length_c   5.87695009
_cell_angle_alpha   60.22500965
_cell_angle_beta   60.22500965
_cell_angle_gamma   59.45532179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3VFe3O8
_chemical_formula_sum   'Li3 V1 Fe3 O8'
_cell_volume   143.57748833
_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  0.50000000  -0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  V  V3  1  0.00000000  -0.00000000  -0.00000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  -0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.50000000  -0.00000000  1.0
  Fe  Fe6  1  0.50000000  -0.00000000  -0.00000000  1.0
  O  O7  1  0.24828576  0.76495643  0.22126270  1.0
  O  O8  1  0.76495643  0.24828576  0.22126270  1.0
  O  O9  1  0.26575370  0.26575370  0.21860069  1.0
  O  O10  1  0.76031014  0.76031014  0.23170435  1.0
  O  O11  1  0.23968986  0.23968986  0.76829565  1.0
  O  O12  1  0.73424630  0.73424630  0.78139931  1.0
  O  O13  1  0.23504357  0.75171424  0.77873730  1.0
  O  O14  1  0.75171424  0.23504357  0.77873730  1.0

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