Li3V4FeO12

High-Entropy Materials HEA

MP-ID: mp-774648 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li3V4FeO12

MP-ID

mp-774648

Elements

Sites

Density

3.0093

g/cm³

Volume

521.38

Å³

Cell a

7.7359

Cell b

7.7419

Cell c

10.2364

α Angle

69.32

β Angle

101.08

γ Angle

73.85

Space Group

Point Group

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
13.20	6.7092	7.5	(0,1,0)
13.21	6.7032	7.5	(1,0,-1)
16.49	5.3765	16.2	(1,1,1)
18.30	4.8485	19.3	(1,0,1)
18.30	4.8484	19.3	(0,1,2)
18.33	4.8404	51.6	(1,1,-1)
19.09	4.6494	59.9	(1,-1,-1)
19.59	4.5316	11.8	(0,0,2)
23.72	3.7508	26.1	(1,2,1)
23.73	3.7488	25.9	(2,1,0)
25.32	3.5177	61.4	(0,2,2)
25.33	3.5160	61.4	(2,0,0)
26.57	3.3546	7.4	(0,2,0)
26.60	3.3516	7.3	(2,0,-2)
27.48	3.2459	100.0	(1,-1,1)
27.49	3.2445	99.7	(1,-1,-3)
28.12	3.1737	12.9	(0,1,-2)
28.13	3.1724	12.8	(1,0,-3)
29.05	3.0736	4.1	(2,2,0)
29.29	3.0494	55.3	(1,2,-1)
29.30	3.0477	55.1	(2,1,-2)
30.27	2.9528	6.2	(1,-2,-1)
30.29	2.9512	6.2	(2,-1,-2)
31.49	2.8410	34.8	(1,1,3)

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Energy Properties

Formation Energy/atom

-2.31751

eV/atom

Energy/atom

-7.81291

eV/atom

Energy above Hull

0.0654

eV/atom

Uncorrected Energy

-6.9479

eV/atom

Volume/atom

13.03

Å³

c/a Ratio

1.3232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

3.3490

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0169

smaller = more stable mixing

VEC

3.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.657

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjrt aaaedenn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774648

Reference Citation

The crystal structure and related material properties of Li3V4FeO12 were obtained from the Materials Project database (MP-ID: mp-774648, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li3V4FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73590452
_cell_length_b   7.74184931
_cell_length_c   10.23644211
_cell_angle_alpha   69.32341356
_cell_angle_beta   101.08325757
_cell_angle_gamma   73.85234659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V4FeO12
_chemical_formula_sum   'Li6 V8 Fe2 O24'
_cell_volume   521.38053687
_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  0.27249300  0.10254500  0.37471700  1.0
  Li  Li1  1  0.76947900  0.10553000  0.87534700  1.0
  Li  Li2  1  0.88294200  0.24575200  0.12423600  1.0
  Li  Li3  1  0.38054500  0.24092500  0.62595400  1.0
  Li  Li4  1  0.60557200  0.76935600  0.37451400  1.0
  Li  Li5  1  0.10526700  0.76928300  0.87496800  1.0
  V  V6  1  0.47771400  0.19879000  0.08932000  1.0
  V  V7  1  0.95799700  0.60410300  0.15973100  1.0
  V  V8  1  0.54309600  0.39098500  0.34116000  1.0
  V  V9  1  0.51438800  0.81421200  0.90463300  1.0
  V  V10  1  0.98563000  0.20147700  0.59047600  1.0
  V  V11  1  0.46236300  0.61202500  0.66028700  1.0
  V  V12  1  0.03098400  0.39017600  0.84567000  1.0
  V  V13  1  0.01820400  0.79800800  0.40854400  1.0
  Fe  Fe14  1  0.71273700  0.91384500  0.63044200  1.0
  Fe  Fe15  1  0.20565100  0.91734400  0.11958200  1.0
  O  O16  1  0.92509200  0.02101800  0.70421500  1.0
  O  O17  1  0.42132100  0.01376100  0.20542400  1.0
  O  O18  1  0.02437700  0.77812600  0.04569700  1.0
  O  O19  1  0.53165400  0.78476400  0.54442100  1.0
  O  O20  1  0.17656100  0.10303600  0.54612700  1.0
  O  O21  1  0.67495100  0.10045700  0.05237400  1.0
  O  O22  1  0.10051500  0.36899700  0.20387900  1.0
  O  O23  1  0.59764100  0.37794300  0.69752000  1.0
  O  O24  1  0.48627200  0.21617700  0.46365200  1.0
  O  O25  1  0.98666600  0.19750500  0.97387100  1.0
  O  O26  1  0.57915300  0.98712600  0.77686200  1.0
  O  O27  1  0.07082900  0.97679900  0.28569600  1.0
  O  O28  1  0.78040800  0.36347100  0.42331000  1.0
  O  O29  1  0.28961400  0.34704700  0.92426700  1.0
  O  O30  1  0.96390800  0.64254500  0.32684000  1.0
  O  O31  1  0.47822300  0.63534600  0.82516200  1.0
  O  O32  1  0.53368200  0.35210100  0.17875900  1.0
  O  O33  1  0.04947300  0.34313900  0.67740500  1.0
  O  O34  1  0.72904500  0.62729500  0.07301600  1.0
  O  O35  1  0.21952800  0.64546700  0.57102000  1.0
  O  O36  1  0.40319400  0.62893400  0.29770000  1.0
  O  O37  1  0.91450400  0.64051100  0.79524200  1.0
  O  O38  1  0.31490700  0.87947100  0.95616400  1.0
  O  O39  1  0.82342200  0.89461000  0.45179500  1.0

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