LiFeO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761189 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

LiFeO3

MP-ID

mp-761189

Elements

Sites

Density

3.8149

g/cm³

Volume

96.44

Å³

Cell a

5.7994

Cell b

5.7994

Cell c

6.1947

α Angle

72.88

β Angle

72.88

γ Angle

29.07

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
15.01	5.9014	4.4	(0,0,1)
16.58	5.3480	38.9	(1,1,0)
18.70	4.7452	100.0	(1,1,1)
25.66	3.4722	7.2	(1,1,-1)
30.29	2.9507	8.0	(0,0,2)
31.86	2.8090	7.9	(1,0,0)
32.28	2.7731	3.7	(2,2,1)
34.24	2.6187	21.3	(1,0,1)
36.51	2.4612	7.4	(1,0,-1)
37.92	2.3726	2.4	(2,2,2)
39.09	2.3042	8.3	(1,1,-2)
39.96	2.2560	5.4	(2,1,1)
39.98	2.2549	1.2	(2,1,0)
41.08	2.1974	25.4	(2,2,-1)
42.63	2.1208	23.9	(1,0,2)
43.95	2.0603	4.0	(1,1,3)
45.70	1.9853	23.3	(2,1,2)
46.38	1.9579	1.3	(1,0,-2)
51.25	1.7827	8.1	(3,3,0)
51.46	1.7759	7.9	(3,2,1)
53.13	1.7238	4.9	(3,2,0)
55.80	1.6476	11.6	(2,1,3)
55.87	1.6455	2.6	(2,1,-2)
58.46	1.5788	2.6	(3,3,-1)

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Energy Properties

Formation Energy/atom

-1.13293

eV/atom

Energy/atom

-6.17750

eV/atom

Energy above Hull

0.4319

eV/atom

Uncorrected Energy

-5.6297

eV/atom

Volume/atom

9.64

Å³

c/a Ratio

1.0682

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.082950

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

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.3989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0325

smaller = more stable mixing

VEC

4.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.334

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaadyhgv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761189

Reference Citation

The crystal structure and related material properties of LiFeO3 were obtained from the Materials Project database (MP-ID: mp-761189, 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_LiFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79940734
_cell_length_b   5.79940734
_cell_length_c   6.19466001
_cell_angle_alpha   72.88444898
_cell_angle_beta   72.88444898
_cell_angle_gamma   29.07169064
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFeO3
_chemical_formula_sum   'Li2 Fe2 O6'
_cell_volume   96.44365165
_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  0.11140500  0.11140500  0.67920400  1.0
  Li  Li1  1  0.88859500  0.88859500  0.32079600  1.0
  Fe  Fe2  1  0.32643700  0.32643700  0.80408700  1.0
  Fe  Fe3  1  0.67356300  0.67356300  0.19591300  1.0
  O  O4  1  0.49640100  0.49640100  0.62041700  1.0
  O  O5  1  0.50359900  0.50359900  0.37958300  1.0
  O  O6  1  0.84898300  0.84898300  0.00053400  1.0
  O  O7  1  0.78588100  0.78588100  0.64604200  1.0
  O  O8  1  0.15101700  0.15101700  0.99946600  1.0
  O  O9  1  0.21411900  0.21411900  0.35395800  1.0

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