Li2(FeO2)5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-762529 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2(FeO2)5

MP-ID

mp-762529

Elements

Sites

Density

4.0464

g/cm³

Volume

185.94

Å³

Cell a

5.1587

Cell b

5.1411

Cell c

7.8636

α Angle

109.15

β Angle

100.74

γ Angle

101.35

Space Group

P-1

Point Group

-1

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
12.38	7.1508	72.2	(0,0,1)
18.22	4.8688	49.1	(1,0,0)
18.36	4.8335	100.0	(0,1,-1)
22.43	3.9632	35.7	(1,-1,0)
26.47	3.3672	29.5	(0,1,1)
26.64	3.3465	26.2	(1,0,-2)
26.80	3.3267	1.5	(1,-1,-1)
27.33	3.2635	1.1	(1,1,-1)
29.98	2.9802	11.9	(1,1,0)
30.22	2.9578	13.8	(1,1,-2)
31.97	2.7993	8.5	(1,-1,2)
34.93	2.5689	9.9	(1,0,2)
35.20	2.5494	4.6	(0,1,-3)
35.47	2.5305	15.6	(1,-1,-2)
35.59	2.5224	12.0	(2,0,-1)
35.68	2.5163	4.5	(0,2,-1)
36.58	2.4562	11.0	(2,-1,0)
37.11	2.4225	9.7	(1,1,1)
37.20	2.4168	9.6	(0,2,-2)
37.24	2.4146	8.7	(1,0,-3)
37.74	2.3836	2.1	(0,0,3)
37.84	2.3777	2.0	(2,-1,-1)
37.85	2.3767	6.9	(1,-2,0)
39.67	2.2720	3.7	(2,-1,1)

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Energy Properties

Formation Energy/atom

-1.53767

eV/atom

Energy/atom

-7.16400

eV/atom

Energy above Hull

0.1346

eV/atom

Uncorrected Energy

-6.0964

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

1.5243

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.118320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.588

Element Family

Metalloid-Nonmetal

Solute Fraction

0.412

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9238

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6808

J/mol·K

Ω Parameter

3.4310

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.910%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9446

smaller = more stable mixing

VEC

4.824

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.384

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8409

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

O-rich Multi-Component

Matrix Element

O · 0.588

Related Tasks

Related computation task IDs (2)

aaabyxps aaaeabkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-762529

Reference Citation

The crystal structure and related material properties of Li2(FeO2)5 were obtained from the Materials Project database (MP-ID: mp-762529, 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)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15872651
_cell_length_b   5.14108406
_cell_length_c   7.86355912
_cell_angle_alpha   109.15005001
_cell_angle_beta   100.73781788
_cell_angle_gamma   101.34705274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2(FeO2)5
_chemical_formula_sum   'Li2 Fe5 O10'
_cell_volume   185.94137611
_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  0.23513400  0.93416300  0.42545000  1.0
  Li  Li1  1  0.76486600  0.06583700  0.57455000  1.0
  Fe  Fe2  1  0.11445500  0.69818200  0.68963800  1.0
  Fe  Fe3  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe4  1  0.68799700  0.87663900  0.88690600  1.0
  Fe  Fe5  1  0.31200300  0.12336100  0.11309400  1.0
  Fe  Fe6  1  0.88554500  0.30181800  0.31036200  1.0
  O  O7  1  0.03410300  0.10225700  0.86424600  1.0
  O  O8  1  0.08862300  0.29045000  0.51886000  1.0
  O  O9  1  0.32481300  0.71881100  0.93000200  1.0
  O  O10  1  0.19374200  0.47269300  0.22686900  1.0
  O  O11  1  0.44700400  0.89006400  0.67145700  1.0
  O  O12  1  0.55299600  0.10993600  0.32854300  1.0
  O  O13  1  0.80625800  0.52730700  0.77313100  1.0
  O  O14  1  0.67518700  0.28118900  0.06999800  1.0
  O  O15  1  0.91137800  0.70955000  0.48114000  1.0
  O  O16  1  0.96589700  0.89774300  0.13575400  1.0

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