Li2(FeO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-762575 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2(FeO2)3

MP-ID

mp-762575

Elements

Sites

Density

3.9759

g/cm³

Volume

231.72

Å³

Cell a

5.1284

Cell b

5.1367

Cell c

10.5139

α Angle

90.61

β Angle

103.72

γ Angle

119.41

Space Group

Point Group

Crystal System

Triclinic

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
17.57	5.0489	100.0	(0,0,2)
34.65	2.5891	2.6	(1,1,-1)
34.94	2.5681	2.4	(1,-2,0)
35.00	2.5640	1.9	(2,-1,-1)
35.56	2.5244	3.7	(0,0,4)
35.80	2.5083	7.0	(1,1,0)
35.81	2.5077	6.8	(1,1,-2)
36.02	2.4936	6.0	(1,-2,1)
36.07	2.4901	6.5	(2,-1,0)
36.16	2.4842	5.9	(1,-2,-1)
36.22	2.4802	6.3	(2,-1,-2)
39.09	2.3043	4.1	(1,1,1)
39.11	2.3035	3.9	(1,1,-3)
39.23	2.2964	3.9	(1,-2,2)
39.28	2.2939	3.5	(2,-1,1)
39.49	2.2817	3.9	(1,-2,-2)
39.55	2.2784	3.5	(2,-1,-3)
44.12	2.0527	6.9	(1,1,2)
44.14	2.0518	7.3	(1,1,-4)
44.19	2.0495	7.2	(1,-2,3)
44.23	2.0479	7.4	(2,-1,2)
44.55	2.0339	6.8	(1,-2,-3)
44.60	2.0315	7.3	(2,-1,-4)
50.48	1.8079	2.0	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.72844

eV/atom

Energy/atom

-7.08441

eV/atom

Energy above Hull

0.0761

eV/atom

Uncorrected Energy

-6.0944

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

2.0501

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.120830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.545

Element Family

Metalloid-Nonmetal

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

2.5285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0107

smaller = more stable mixing

VEC

4.545

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.983

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

O-rich Multi-Component

Matrix Element

O · 0.545

Related Tasks

Related computation task IDs (2)

aaabyxpu aaaczvgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762575

Reference Citation

The crystal structure and related material properties of Li2(FeO2)3 were obtained from the Materials Project database (MP-ID: mp-762575, 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_Li2(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12841800
_cell_length_b   5.13666031
_cell_length_c   10.51394261
_cell_angle_alpha   90.61461054
_cell_angle_beta   103.72342653
_cell_angle_gamma   119.40952823
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2(FeO2)3
_chemical_formula_sum   'Li4 Fe6 O12'
_cell_volume   231.72428366
_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  0.84684400  0.25484500  0.74176300  1.0
  Li  Li1  1  0.51205300  0.42636200  0.24172700  1.0
  Li  Li2  1  0.15616700  0.75820600  0.24343900  1.0
  Li  Li3  1  0.16582700  0.92380200  0.74325100  1.0
  Fe  Fe4  1  0.98008400  0.16161400  0.48192800  1.0
  Fe  Fe5  1  0.00315600  0.33389900  0.00727300  1.0
  Fe  Fe6  1  0.66979300  0.49946900  0.50769000  1.0
  Fe  Fe7  1  0.65228100  0.65223600  0.98178400  1.0
  Fe  Fe8  1  0.33444100  0.83140500  0.50660000  1.0
  Fe  Fe9  1  0.34072000  0.99864600  0.00720100  1.0
  O  O10  1  0.08893200  0.03182500  0.10729300  1.0
  O  O11  1  0.39271600  0.17446800  0.60662200  1.0
  O  O12  1  0.57617200  0.13304600  0.38912800  1.0
  O  O13  1  0.24368400  0.27302900  0.89039100  1.0
  O  O14  1  0.73746000  0.38681000  0.10724900  1.0
  O  O15  1  0.05922100  0.52913300  0.61036300  1.0
  O  O16  1  0.27665500  0.49032500  0.39857000  1.0
  O  O17  1  0.94079600  0.62624400  0.89023200  1.0
  O  O18  1  0.40229500  0.69478600  0.10823600  1.0
  O  O19  1  0.74001500  0.88404300  0.60479900  1.0
  O  O20  1  0.93785300  0.78583300  0.39393100  1.0
  O  O21  1  0.58772900  0.97241800  0.89745800  1.0

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