Li2FeO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849695 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2FeO3

MP-ID

mp-849695

Elements

Sites

Density

3.8170

g/cm³

Volume

102.43

Å³

Cell a

6.3890

Cell b

6.3890

Cell c

5.8659

α Angle

76.11

β Angle

76.11

γ Angle

26.19

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
14.69	6.0309	27.8	(1,1,0)
15.59	5.6850	31.8	(0,0,1)
18.63	4.7640	100.0	(1,1,1)
24.01	3.7060	20.2	(1,1,-1)
29.63	3.0154	7.8	(2,2,0)
29.93	2.9858	3.7	(2,2,1)
31.31	2.8570	5.4	(1,1,2)
31.47	2.8425	7.5	(0,0,2)
31.78	2.8154	11.7	(1,0,0)
34.73	2.5828	6.5	(1,0,1)
36.42	2.4672	23.7	(1,0,-1)
37.03	2.4277	10.6	(2,2,-1)
37.77	2.3820	2.1	(2,2,2)
38.18	2.3570	1.9	(1,1,-2)
38.31	2.3496	3.4	(2,1,0)
39.33	2.2910	6.5	(2,1,1)
43.92	2.0617	2.2	(3,3,1)
43.94	2.0604	67.0	(1,0,2)
45.10	2.0103	29.3	(3,3,0)
46.46	1.9545	2.6	(2,1,2)
46.56	1.9505	1.2	(1,1,3)
46.70	1.9452	2.3	(1,0,-2)
48.01	1.8950	3.4	(0,0,3)
48.71	1.8695	6.2	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.82017

eV/atom

Energy/atom

-6.34213

eV/atom

Energy above Hull

0.0578

eV/atom

Uncorrected Energy

-5.6226

eV/atom

Volume/atom

8.54

Å³

c/a Ratio

0.9181

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.078090

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.8181

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.861%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1246

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Related Tasks

Related computation task IDs (2)

aaabxdny aaadyety

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849695

Reference Citation

The crystal structure and related material properties of Li2FeO3 were obtained from the Materials Project database (MP-ID: mp-849695, 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_Li2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38896497
_cell_length_b   6.38896497
_cell_length_c   5.86586085
_cell_angle_alpha   76.11238282
_cell_angle_beta   76.11238282
_cell_angle_gamma   26.19345782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeO3
_chemical_formula_sum   'Li4 Fe2 O6'
_cell_volume   102.42934741
_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  0.83991800  0.83991800  0.84040800  1.0
  Li  Li1  1  0.16008200  0.16008200  0.15959200  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.83888700  0.83888700  0.32701400  1.0
  Fe  Fe5  1  0.16111300  0.16111300  0.67298600  1.0
  O  O6  1  0.67423400  0.67423400  0.43627900  1.0
  O  O7  1  0.98558700  0.98558700  0.25968000  1.0
  O  O8  1  0.01441300  0.01441300  0.74032000  1.0
  O  O9  1  0.67005900  0.67005900  0.88510600  1.0
  O  O10  1  0.32576600  0.32576600  0.56372100  1.0
  O  O11  1  0.32994100  0.32994100  0.11489400  1.0

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