Li2V3FeO8

High-Entropy Materials HEA

MP-ID: mp-773045 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2V3FeO8

MP-ID

mp-773045

Elements

Sites

Density

3.9171

g/cm³

Volume

148.60

Å³

Cell a

5.9503

Cell b

5.9503

Cell c

5.9503

α Angle

59.89

β Angle

59.89

γ Angle

59.89

Space Group

R3m

Point Group

Crystal System

Trigonal

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
18.25	4.8623	98.5	(1,1,1)
18.29	4.8518	18.7	(1,0,0)
21.13	4.2040	68.9	(1,1,0)
30.04	2.9751	56.0	(2,1,1)
30.09	2.9703	2.0	(1,0,-1)
35.37	2.5378	26.9	(2,2,1)
35.41	2.5348	65.5	(2,1,0)
35.43	2.5333	100.0	(1,1,-1)
36.98	2.4312	4.4	(2,2,2)
37.06	2.4259	8.1	(2,0,0)
43.03	2.1020	71.7	(2,2,0)
47.05	1.9314	3.3	(3,2,2)
47.10	1.9294	6.1	(3,1,1)
47.15	1.9275	7.1	(2,0,-1)
48.38	1.8813	8.0	(3,2,1)
48.38	1.8813	4.0	(2,1,3)
48.45	1.8789	6.8	(2,1,-1)
53.40	1.7158	11.7	(3,1,0)
53.40	1.7158	5.8	(1,0,3)
56.80	1.6208	4.4	(3,3,3)
56.86	1.6192	11.4	(3,3,1)
56.86	1.6192	22.8	(3,1,3)
56.91	1.6180	20.7	(3,2,0)
56.94	1.6173	15.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-2.30014

eV/atom

Energy/atom

-7.95180

eV/atom

Energy above Hull

0.0728

eV/atom

Uncorrected Energy

-7.0338

eV/atom

Volume/atom

10.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

3.7157

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0109

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.732

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzigz aaadxqdv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773045

Reference Citation

The crystal structure and related material properties of Li2V3FeO8 were obtained from the Materials Project database (MP-ID: mp-773045, 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_Li2V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95026386
_cell_length_b   5.95026386
_cell_length_c   5.95026338
_cell_angle_alpha   59.89224508
_cell_angle_beta   59.89224508
_cell_angle_gamma   59.89224568
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3FeO8
_chemical_formula_sum   'Li2 V3 Fe1 O8'
_cell_volume   148.60403870
_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  0.12101800  0.12101800  0.12101800  1.0
  Li  Li1  1  0.50061000  0.50061000  0.50061000  1.0
  V  V2  1  0.49596000  0.01436000  0.49596000  1.0
  V  V3  1  0.01436000  0.49596000  0.49596000  1.0
  V  V4  1  0.49596000  0.49596000  0.01436000  1.0
  Fe  Fe5  1  0.87989400  0.87989400  0.87989400  1.0
  O  O6  1  0.25815900  0.25815900  0.25815900  1.0
  O  O7  1  0.24947900  0.24947900  0.71481700  1.0
  O  O8  1  0.71481700  0.24947900  0.24947900  1.0
  O  O9  1  0.24947900  0.71481700  0.24947900  1.0
  O  O10  1  0.75006700  0.27481100  0.75006700  1.0
  O  O11  1  0.27481100  0.75006700  0.75006700  1.0
  O  O12  1  0.75006700  0.75006700  0.27481100  1.0
  O  O13  1  0.74532000  0.74532000  0.74532000  1.0

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