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LiZn(FeO2)4

High-Entropy Materials HEA

MP-ID: mp-755444 · Space group: R3m (#160)

Basic Information

Formula
LiZn(FeO2)4
MP-ID
mp-755444
Elements
4
Sites
14
Density
4.6065
g/cm³
Volume
152.74
ų
Cell a
5.9868
Å
Cell b
5.9868
Å
Cell c
6.0135
Å
α Angle
60.15
°
β Angle
60.15
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
18.03 4.9208 23.1 (0,0,1)
18.13 4.8918 80.7 (1,0,0)
20.94 4.2427 27.6 (1,1,0)
29.71 3.0067 7.4 (1,0,-1)
29.85 2.9934 14.9 (2,1,1)
34.97 2.5657 47.9 (1,1,-1)
35.09 2.5574 100.0 (2,1,0)
35.15 2.5533 35.3 (2,2,1)
36.52 2.4604 7.8 (0,0,2)
36.74 2.4459 24.1 (2,0,0)
42.62 2.1213 84.5 (2,2,0)
46.49 1.9535 6.7 (1,0,-2)
46.62 1.9480 2.2 (2,0,-1)
46.76 1.9426 9.8 (3,1,1)
47.86 1.9007 2.0 (2,1,-1)
48.04 1.8940 2.8 (3,2,1)
52.65 1.7385 3.0 (1,1,-2)
52.90 1.7308 2.2 (3,1,0)
52.98 1.7282 2.7 (3,0,1)
56.07 1.6403 1.5 (0,0,3)
56.23 1.6360 13.1 (2,2,-1)
56.35 1.6327 29.4 (3,2,0)
56.43 1.6306 24.1 (3,3,1)
61.70 1.5033 46.7 (2,0,-2)
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Energy Properties

Formation Energy/atom
-1.64438
eV/atom
Energy/atom
-7.11812
eV/atom
Energy above Hull
0.0903
eV/atom
Uncorrected Energy
-6.0810
eV/atom
Volume/atom
10.91
ų
c/a Ratio
1.0045

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
19.0000
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.124390
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
1.0547
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7689
J/mol·K
Ω Parameter
21.9886
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9048
smaller = more stable mixing
VEC
5.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.251
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7608
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755444
Reference Citation

The crystal structure and related material properties of LiZn(FeO2)4 were obtained from the Materials Project database (MP-ID: mp-755444, 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_LiZn(FeO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98680442
_cell_length_b   5.98680442
_cell_length_c   6.01347204
_cell_angle_alpha   60.14658884
_cell_angle_beta   60.14658884
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn(FeO2)4
_chemical_formula_sum   'Li1 Zn1 Fe4 O8'
_cell_volume   152.74224012
_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  0.00155200  0.00155200  0.99534500  1.0
  Zn  Zn1  1  0.62766400  0.62766400  0.11700600  1.0
  Fe  Fe2  1  0.24782500  0.24782500  0.25652500  1.0
  Fe  Fe3  1  0.62759800  0.11595000  0.62885400  1.0
  Fe  Fe4  1  0.11595000  0.62759800  0.62885400  1.0
  Fe  Fe5  1  0.62759800  0.62759800  0.62885400  1.0
  O  O6  1  0.85291300  0.37713800  0.39281100  1.0
  O  O7  1  0.37713800  0.37713800  0.39281100  1.0
  O  O8  1  0.37713800  0.85291300  0.39281100  1.0
  O  O9  1  0.37919000  0.37919000  0.86243000  1.0
  O  O10  1  0.87192500  0.40594700  0.85020300  1.0
  O  O11  1  0.86563700  0.86563700  0.40308700  1.0
  O  O12  1  0.40594700  0.87192500  0.85020300  1.0
  O  O13  1  0.87192500  0.87192500  0.85020300  1.0
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