Li3FeO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-760335 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Li3FeO4

MP-ID

mp-760335

Elements

Sites

Density

3.3618

g/cm³

Volume

69.48

Å³

Cell a

5.0239

Cell b

10.2012

Cell c

9.7765

α Angle

16.45

β Angle

29.31

γ Angle

33.23

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
18.53	4.7873	100.0	(1,2,2)
18.54	4.7864	100.0	(0,1,1)
21.92	4.0550	50.6	(1,1,1)
30.14	2.9650	22.3	(1,3,3)
30.95	2.8894	19.9	(0,1,0)
36.27	2.4767	13.0	(1,3,2)
36.31	2.4739	13.2	(0,0,1)
36.32	2.4734	12.5	(0,2,1)
36.36	2.4708	12.6	(1,1,2)
36.53	2.4600	8.8	(2,3,3)
36.53	2.4596	8.7	(1,0,0)
43.71	2.0709	46.6	(1,4,3)
43.78	2.0678	46.4	(1,2,3)
44.70	2.0275	41.0	(2,2,2)
47.33	1.9205	4.2	(2,5,5)
47.34	1.9204	4.2	(1,4,4)
48.53	1.8758	2.5	(2,4,3)
48.57	1.8744	2.5	(1,1,0)
48.65	1.8715	2.6	(1,-1,0)
48.68	1.8705	2.6	(2,2,3)
49.38	1.8457	5.0	(2,5,4)
49.45	1.8433	5.0	(0,1,2)
49.46	1.8429	4.9	(0,3,2)
49.51	1.8409	4.9	(2,3,4)

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Energy Properties

Formation Energy/atom

-1.76369

eV/atom

Energy/atom

-6.01227

eV/atom

Energy above Hull

0.0573

eV/atom

Uncorrected Energy

-5.3868

eV/atom

Volume/atom

8.69

Å³

c/a Ratio

1.9460

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.050430

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

1.8314

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.321%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1535

smaller = more stable mixing

VEC

3.375

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

0.472

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (1)

aaadyntp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-760335

Reference Citation

The crystal structure and related material properties of Li3FeO4 were obtained from the Materials Project database (MP-ID: mp-760335, 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_Li3FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02390408
_cell_length_b   10.20119917
_cell_length_c   9.77647627
_cell_angle_alpha   16.45387831
_cell_angle_beta   29.31319795
_cell_angle_gamma   33.23079839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeO4
_chemical_formula_sum   'Li3 Fe1 O4'
_cell_volume   69.48016048
_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  0.00446900  0.99391400  0.00365800  1.0
  Li  Li1  1  0.98854000  0.49322000  0.00971800  1.0
  Li  Li2  1  0.50313300  0.99553500  0.50116000  1.0
  Fe  Fe3  1  0.50488100  0.49271600  0.50493400  1.0
  O  O4  1  0.27474500  0.99157600  0.23566400  1.0
  O  O5  1  0.19101400  0.49070000  0.27798200  1.0
  O  O6  1  0.73386200  0.99376600  0.77462300  1.0
  O  O7  1  0.82162400  0.49579800  0.72917800  1.0

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