Navigation

HEAS Data Platform · Materials Science Database

LiZn(Fe5O8)2

High-Entropy Materials HEA

MP-ID: mp-756921 · Space group: R3m (#160)

Basic Information

Formula
LiZn(Fe5O8)2
MP-ID
mp-756921
Elements
4
Sites
28
Density
4.6729
g/cm³
Volume
315.13
ų
Cell a
10.5036
Å
Cell b
10.5036
Å
Cell c
10.5036
Å
α Angle
33.54
°
β Angle
33.54
°
γ Angle
33.54
°
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
8.93 9.9035 10.7 (1,1,1)
17.15 5.1694 4.2 (1,0,0)
17.15 5.1694 2.1 (0,0,1)
17.91 4.9517 13.6 (2,2,2)
17.92 4.9495 41.3 (1,1,0)
20.72 4.2869 3.5 (2,1,1)
20.72 4.2869 1.8 (1,1,2)
22.60 3.9341 3.3 (2,2,1)
27.02 3.3005 2.4 (3,2,2)
27.02 3.3005 1.2 (2,2,3)
29.46 3.0318 18.0 (3,3,2)
29.47 3.0308 7.7 (1,-1,0)
29.47 3.0308 15.3 (1,0,-1)
30.85 2.8981 3.0 (2,1,0)
30.85 2.8981 1.5 (1,0,2)
34.69 2.5856 36.0 (4,3,3)
34.69 2.5856 18.0 (3,3,4)
34.70 2.5850 100.0 (3,2,1)
34.71 2.5847 44.9 (2,0,0)
36.28 2.4759 5.1 (4,4,4)
36.30 2.4748 18.8 (2,2,0)
42.16 2.1434 42.3 (4,2,2)
42.16 2.1434 21.2 (2,2,4)
46.14 1.9675 2.3 (5,5,4)
Get direct link

Energy Properties

Formation Energy/atom
-1.65323
eV/atom
Energy/atom
-7.61881
eV/atom
Energy above Hull
0.0812
eV/atom
Uncorrected Energy
-6.4205
eV/atom
Volume/atom
11.25
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
48.9992
μB
Mag. Ordering
FM
Mag. Sites
26
Magnetization/Volume
0.155490
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
0.9255
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6947
J/mol·K
Ω Parameter
45.8014
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.435%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8533
smaller = more stable mixing
VEC
5.607
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.121
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6676
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756921
Reference Citation

The crystal structure and related material properties of LiZn(Fe5O8)2 were obtained from the Materials Project database (MP-ID: mp-756921, 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(Fe5O8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.50360406
_cell_length_b   10.50360406
_cell_length_c   10.50360343
_cell_angle_alpha   33.54181901
_cell_angle_beta   33.54181901
_cell_angle_gamma   33.54182090
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZn(Fe5O8)2
_chemical_formula_sum   'Li1 Zn1 Fe10 O16'
_cell_volume   315.12505775
_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  0.49907000  0.49907000  0.49907000  1.0
  Zn  Zn1  1  0.68812100  0.68812100  0.68812100  1.0
  Fe  Fe2  1  0.99864100  0.99864100  0.99864100  1.0
  Fe  Fe3  1  0.37705600  0.37705600  0.37705600  1.0
  Fe  Fe4  1  0.43653900  0.93962300  0.93962300  1.0
  Fe  Fe5  1  0.93962300  0.93962300  0.43653900  1.0
  Fe  Fe6  1  0.93962300  0.43653900  0.93962300  1.0
  Fe  Fe7  1  0.87624800  0.87624800  0.87624800  1.0
  Fe  Fe8  1  0.93557700  0.43758500  0.43758500  1.0
  Fe  Fe9  1  0.18562600  0.18562600  0.18562600  1.0
  Fe  Fe10  1  0.43758500  0.93557700  0.43758500  1.0
  Fe  Fe11  1  0.43758500  0.43758500  0.93557700  1.0
  O  O12  1  0.57146700  0.57146700  0.05136100  1.0
  O  O13  1  0.57146700  0.05136100  0.57146700  1.0
  O  O14  1  0.05136100  0.57146700  0.57146700  1.0
  O  O15  1  0.80511400  0.80511400  0.80511400  1.0
  O  O16  1  0.84153700  0.29405400  0.29405400  1.0
  O  O17  1  0.06418400  0.06418400  0.06418400  1.0
  O  O18  1  0.29405400  0.84153700  0.29405400  1.0
  O  O19  1  0.29405400  0.29405400  0.84153700  1.0
  O  O20  1  0.08165800  0.53174600  0.08165800  1.0
  O  O21  1  0.08165800  0.08165800  0.53174600  1.0
  O  O22  1  0.53174600  0.08165800  0.08165800  1.0
  O  O23  1  0.31007200  0.31007200  0.31007200  1.0
  O  O24  1  0.56997700  0.56997700  0.56997700  1.0
  O  O25  1  0.32346200  0.80344700  0.80344700  1.0
  O  O26  1  0.80344700  0.80344700  0.32346200  1.0
  O  O27  1  0.80344700  0.32346200  0.80344700  1.0
Get direct link