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Li(FeO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771057 · Space group: P6_3mc (#186)

Basic Information

Formula
Li(FeO2)2
MP-ID
mp-771057
Elements
3
Sites
28
Density
4.5338
g/cm³
Volume
267.56
ų
Cell a
5.6836
Å
Cell b
5.6836
Å
Cell c
9.5639
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.55 4.7819 79.5 (0,0,0,2)
20.29 4.3766 100.0 (1,0,-1,1)
25.98 3.4298 27.2 (1,0,-1,2)
33.49 2.6758 43.4 (1,0,-1,3)
36.51 2.4611 14.6 (2,0,-2,0)
36.79 2.4430 55.6 (2,-1,-1,2)
37.62 2.3910 7.2 (0,0,0,4)
37.74 2.3834 54.5 (2,0,-2,1)
41.26 2.1883 38.3 (2,0,-2,2)
46.62 1.9481 56.9 (2,0,-2,3)
49.84 1.8296 4.3 (2,-1,-1,4)
49.94 1.8262 5.5 (3,-1,-2,1)
51.24 1.7829 1.4 (1,0,-1,5)
52.80 1.7338 16.0 (3,-1,-2,2)
53.43 1.7149 21.3 (2,0,-2,4)
57.34 1.6068 17.6 (3,-1,-2,3)
57.85 1.5940 2.2 (0,0,0,6)
59.57 1.5519 13.1 (3,0,-3,2)
61.39 1.5103 49.2 (2,0,-2,5)
63.34 1.4683 2.1 (3,-1,-2,4)
63.80 1.4589 1.5 (3,0,-3,3)
65.72 1.4209 38.0 (4,-2,-2,0)
67.36 1.3902 5.8 (2,-1,-1,6)
68.94 1.3621 9.3 (4,-2,-2,2)
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Energy Properties

Formation Energy/atom
-1.58491
eV/atom
Energy/atom
-7.10502
eV/atom
Energy above Hull
0.1393
eV/atom
Uncorrected Energy
-6.0679
eV/atom
Volume/atom
9.56
ų
c/a Ratio
1.6827

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
36.0003
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.134550
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
2.9860
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.100%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9730
smaller = more stable mixing
VEC
4.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.633
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.416
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-771057
Reference Citation

The crystal structure and related material properties of Li(FeO2)2 were obtained from the Materials Project database (MP-ID: mp-771057, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li(FeO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68363003
_cell_length_b   5.68363003
_cell_length_c   9.56387200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(FeO2)2
_chemical_formula_sum   'Li4 Fe8 O16'
_cell_volume   267.55679537
_cell_formula_units_Z   4
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  0.66666700  0.33333300  0.11063200  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00389500  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50389500  1.0
  Li  Li3  1  0.33333300  0.66666700  0.61063200  1.0
  Fe  Fe4  1  0.34833300  0.17416600  0.78547500  1.0
  Fe  Fe5  1  0.66666700  0.33333300  0.50481100  1.0
  Fe  Fe6  1  0.82583400  0.65166700  0.78547500  1.0
  Fe  Fe7  1  0.82583400  0.17416600  0.78547500  1.0
  Fe  Fe8  1  0.17416600  0.82583400  0.28547500  1.0
  Fe  Fe9  1  0.33333300  0.66666700  0.00481100  1.0
  Fe  Fe10  1  0.17416600  0.34833300  0.28547500  1.0
  Fe  Fe11  1  0.65166700  0.82583400  0.28547500  1.0
  O  O12  1  0.32563700  0.16281900  0.39366700  1.0
  O  O13  1  0.51751600  0.48248400  0.66601000  1.0
  O  O14  1  0.66666700  0.33333300  0.89844900  1.0
  O  O15  1  0.00000000  0.00000000  0.69404000  1.0
  O  O16  1  0.00000000  0.00000000  0.19404000  1.0
  O  O17  1  0.83718100  0.67436300  0.39366700  1.0
  O  O18  1  0.51751600  0.03503200  0.66601000  1.0
  O  O19  1  0.96496800  0.48248400  0.66601000  1.0
  O  O20  1  0.16281900  0.83718100  0.89366700  1.0
  O  O21  1  0.83718100  0.16281900  0.39366700  1.0
  O  O22  1  0.03503200  0.51751600  0.16601000  1.0
  O  O23  1  0.48248400  0.96496800  0.16601000  1.0
  O  O24  1  0.33333300  0.66666700  0.39844900  1.0
  O  O25  1  0.16281900  0.32563700  0.89366700  1.0
  O  O26  1  0.48248400  0.51751600  0.16601000  1.0
  O  O27  1  0.67436300  0.83718100  0.89366700  1.0
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