LiFe3O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772508 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

LiFe3O4

MP-ID

mp-772508

Elements

Sites

Density

5.0584

g/cm³

Volume

78.29

Å³

Cell a

5.1944

Cell b

5.1944

Cell c

3.0496

α Angle

90.00

β Angle

90.00

γ Angle

107.93

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
17.95	4.9420	44.1	(1,0,0)
21.15	4.2006	15.1	(1,-1,0)
29.23	3.0557	6.7	(1,1,0)
29.29	3.0496	6.7	(0,0,1)
34.56	2.5952	15.7	(1,0,1)
35.25	2.5458	9.3	(2,-1,0)
36.36	2.4710	34.0	(2,0,0)
36.41	2.4678	33.8	(1,-1,1)
41.85	2.1585	100.0	(1,1,1)
43.07	2.1003	45.5	(2,-2,0)
45.84	1.9797	3.2	(2,1,0)
46.47	1.9543	7.6	(2,-1,1)
47.35	1.9199	6.5	(2,0,1)
52.90	1.7309	2.3	(3,-1,0)
52.93	1.7297	2.3	(2,-2,1)
55.33	1.6605	4.1	(2,1,1)
55.81	1.6474	2.0	(3,0,0)
56.83	1.6201	1.5	(3,-2,0)
60.61	1.5278	14.3	(2,2,0)
60.74	1.5248	14.2	(0,0,2)
61.61	1.5053	53.7	(3,-1,1)
63.89	1.4570	2.4	(1,0,2)
64.27	1.4494	2.8	(3,0,1)
64.95	1.4358	1.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.62687

eV/atom

Energy/atom

-7.51572

eV/atom

Energy above Hull

0.0864

eV/atom

Uncorrected Energy

-6.3262

eV/atom

Volume/atom

9.79

Å³

c/a Ratio

0.5871

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.166060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

3.2974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.560%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9477

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.413

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaaegief

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772508

Reference Citation

The crystal structure and related material properties of LiFe3O4 were obtained from the Materials Project database (MP-ID: mp-772508, 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_LiFe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19440345
_cell_length_b   5.19440345
_cell_length_c   3.04956300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   107.93300769
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe3O4
_chemical_formula_sum   'Li1 Fe3 O4'
_cell_volume   78.28525248
_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  0.50000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.24617800  0.24617800  0.50000000  1.0
  O  O5  1  0.25553600  0.74446400  0.00000000  1.0
  O  O6  1  0.74446400  0.25553600  0.00000000  1.0
  O  O7  1  0.75382200  0.75382200  0.50000000  1.0

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