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LiZnO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-754344 · Space group: R-3m (#166)

Basic Information

Formula
LiZnO2
MP-ID
mp-754344
Elements
3
Sites
4
Density
4.5909
g/cm³
Volume
37.74
ų
Cell a
5.1399
Å
Cell b
5.1399
Å
Cell c
5.1399
Å
α Angle
33.95
°
β Angle
33.95
°
γ Angle
33.95
°
Space Group
R-3m
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
18.33 4.8391 100.0 (1,1,1)
35.08 2.5583 53.4 (1,0,0)
36.73 2.4469 21.0 (1,1,0)
37.16 2.4195 6.9 (2,2,2)
42.80 2.1131 81.9 (2,1,1)
46.92 1.9365 20.8 (2,2,1)
56.79 1.6211 10.0 (3,2,2)
56.79 1.6211 5.0 (2,2,3)
57.10 1.6130 3.4 (3,3,3)
61.83 1.5005 8.0 (1,-1,0)
61.83 1.5005 16.0 (1,0,-1)
62.41 1.4879 22.9 (3,3,2)
65.08 1.4332 11.7 (2,1,0)
65.08 1.4332 5.9 (1,0,2)
73.11 1.2943 3.8 (1,-1,1)
73.11 1.2943 1.9 (1,1,-1)
74.12 1.2792 2.3 (2,0,0)
74.12 1.2792 1.1 (0,0,2)
74.39 1.2752 6.8 (3,2,1)
74.93 1.2674 3.4 (4,3,3)
78.12 1.2234 11.0 (2,2,0)
79.17 1.2098 3.4 (4,4,4)
81.08 1.1861 2.6 (3,1,1)
81.08 1.1861 1.3 (1,1,3)
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Energy Properties

Formation Energy/atom
-1.62953
eV/atom
Energy/atom
-4.89568
eV/atom
Energy above Hull
0.0910
eV/atom
Uncorrected Energy
-4.5522
eV/atom
Volume/atom
9.44
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
1.0021
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.026550
μB/ų

Elastic Properties

KVRH
101.841
GPa
GVRH
45.232
GPa
Young's Modulus E
118.197
GPa
Poisson Ratio ν
0.307
Pugh Ratio K/G
2.252
Vickers Hardness Est.
4.196
GPa
Ductility
Brittle
Anisotropy
0.524
Lame λ
71.686
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.2989
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.365%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0886
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.081
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.448
Family
O-rich Multi-Component
Matrix Element
O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5240
Homogeneous Poisson ν
0.3070
Debye Temperature
558.5
K
Sound Velocity
3,509.0
m/s
Homogeneity
0.3070

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754344
Reference Citation

The crystal structure and related material properties of LiZnO2 were obtained from the Materials Project database (MP-ID: mp-754344, 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_LiZnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13991799
_cell_length_b   5.13991799
_cell_length_c   5.13991777
_cell_angle_alpha   33.94765099
_cell_angle_beta   33.94765099
_cell_angle_gamma   33.94765211
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnO2
_chemical_formula_sum   'Li1 Zn1 O2'
_cell_volume   37.74307972
_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  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.25428300  0.25428300  0.25428300  1.0
  O  O3  1  0.74571700  0.74571700  0.74571700  1.0
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