Li11(FeO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849463 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li11(FeO3)4

MP-ID

mp-849463

Elements

Sites

Density

2.8633

g/cm³

Volume

285.17

Å³

Cell a

3.4964

Cell b

8.9974

Cell c

9.0657

α Angle

89.27

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
13.78	6.4267	58.3	(0,1,1)
13.96	6.3453	51.5	(0,1,-1)
21.84	4.0687	23.0	(0,1,2)
21.95	4.0501	22.1	(0,2,1)
22.07	4.0273	19.8	(0,1,-2)
22.17	4.0092	19.1	(0,2,-1)
27.34	3.2621	100.0	(1,0,1)
27.37	3.2589	96.5	(1,1,0)
29.07	3.0713	30.1	(1,1,1)
29.16	3.0623	25.4	(1,1,-1)
31.54	2.8364	1.0	(0,3,-1)
35.58	2.5232	2.5	(0,2,3)
35.69	2.5158	2.4	(0,3,2)
36.02	2.4936	2.6	(0,2,-3)
36.12	2.4865	2.7	(0,3,-2)
38.03	2.3659	10.0	(1,2,2)
38.31	2.3495	8.7	(1,2,-2)
39.41	2.2862	3.8	(1,0,3)
39.59	2.2763	4.5	(1,3,0)
39.78	2.2662	35.8	(0,0,4)
40.09	2.2492	37.1	(0,4,0)
40.62	2.2209	6.5	(1,1,3)
40.78	2.2128	6.2	(1,3,1)
40.82	2.2107	6.3	(1,1,-3)

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Energy Properties

Formation Energy/atom

-1.86882

eV/atom

Energy/atom

-6.10044

eV/atom

Energy above Hull

0.1152

eV/atom

Uncorrected Energy

-5.4609

eV/atom

Volume/atom

10.56

Å³

c/a Ratio

2.5929

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0091

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3900

J/mol·K

Ω Parameter

1.6594

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.211%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1446

smaller = more stable mixing

VEC

3.370

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.414

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9186

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.401

Family

O-rich Multi-Component

Matrix Element

O · 0.444

Related Tasks

Related computation task IDs (2)

aaabznsg aaaecycf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849463

Reference Citation

The crystal structure and related material properties of Li11(FeO3)4 were obtained from the Materials Project database (MP-ID: mp-849463, 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_Li11(FeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49637900
_cell_length_b   8.99739600
_cell_length_c   9.06567497
_cell_angle_alpha   89.27041568
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11(FeO3)4
_chemical_formula_sum   'Li11 Fe4 O12'
_cell_volume   285.16766028
_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  0.50000000  0.88781600  0.68618700  1.0
  Li  Li1  1  0.00000000  0.85629900  0.39912500  1.0
  Li  Li2  1  0.50000000  0.68157900  0.89113100  1.0
  Li  Li3  1  0.50000000  0.66899300  0.32948200  1.0
  Li  Li4  1  0.00000000  0.59920600  0.14092700  1.0
  Li  Li5  1  0.00000000  0.39963300  0.85218900  1.0
  Li  Li6  1  0.50000000  0.35757900  0.09815300  1.0
  Li  Li7  1  0.50000000  0.32670800  0.66961100  1.0
  Li  Li8  1  0.00000000  0.17008500  0.17466400  1.0
  Li  Li9  1  0.00000000  0.12870900  0.60265100  1.0
  Li  Li10  1  0.50000000  0.09643100  0.35966800  1.0
  Fe  Fe11  1  0.50000000  0.88673200  0.11344400  1.0
  Fe  Fe12  1  0.00000000  0.38379500  0.38770500  1.0
  Fe  Fe13  1  0.00000000  0.61594600  0.61445700  1.0
  Fe  Fe14  1  0.50000000  0.11258000  0.88981600  1.0
  O  O15  1  0.50000000  0.88798500  0.31496000  1.0
  O  O16  1  0.50000000  0.90497200  0.90761400  1.0
  O  O17  1  0.00000000  0.81413900  0.60370400  1.0
  O  O18  1  0.50000000  0.68352000  0.10954500  1.0
  O  O19  1  0.00000000  0.59853500  0.39904500  1.0
  O  O20  1  0.00000000  0.60615400  0.81068500  1.0
  O  O21  1  0.00000000  0.39877300  0.60020100  1.0
  O  O22  1  0.00000000  0.38848700  0.18425200  1.0
  O  O23  1  0.50000000  0.31584000  0.88956700  1.0
  O  O24  1  0.00000000  0.17851700  0.39371500  1.0
  O  O25  1  0.50000000  0.10731100  0.68849700  1.0
  O  O26  1  0.50000000  0.10229100  0.10356300  1.0

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