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ZnO2

Elasticity Data ELA

MP-ID: mp-8484 · Space group: Pa-3 (#205)

Basic Information

Formula
ZnO2
MP-ID
mp-8484
Elements
2
Sites
12
Density
5.3108
g/cm³
Volume
121.83
ų
Cell a
4.9573
Å
Cell b
4.9573
Å
Cell c
4.9573
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pa-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 12)
2θd (Å)Ihkl
31.25 2.8621 67.1 (1,1,1)
36.24 2.4787 100.0 (2,0,0)
40.70 2.2170 4.2 (2,1,0)
44.78 2.0238 4.3 (2,1,1)
52.19 1.7527 54.2 (2,2,0)
62.10 1.4947 55.0 (3,1,1)
65.19 1.4311 16.1 (2,2,2)
68.21 1.3749 2.0 (3,2,0)
71.16 1.3249 2.5 (3,2,1)
76.93 1.2393 4.3 (4,0,0)
85.35 1.1373 20.4 (3,3,1)
88.13 1.1085 15.8 (4,2,0)
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Energy Properties

Formation Energy/atom
-1.05844
eV/atom
Energy/atom
-4.77700
eV/atom
Energy above Hull
0.1355
eV/atom
Uncorrected Energy
-4.4670
eV/atom
Volume/atom
10.15
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.158
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
138.631
GPa
GVRH
62.222
GPa
Young's Modulus E
162.373
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.228
Vickers Hardness Est.
5.779
GPa
Ductility
Brittle
Anisotropy
0.024
Lame λ
97.150
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0240
Homogeneous Poisson ν
0.3050
Debye Temperature
600.6
K
Sound Velocity
3,825.6
m/s
Homogeneity
0.3050

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8484
Reference Citation

The crystal structure and related material properties of ZnO2 were obtained from the Materials Project database (MP-ID: mp-8484, 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_ZnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95732700
_cell_length_b   4.95732700
_cell_length_c   4.95732700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnO2
_chemical_formula_sum   'Zn4 O8'
_cell_volume   121.82676207
_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
  Zn  Zn0  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn1  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn2  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.41258300  0.08741700  0.91258300  1.0
  O  O5  1  0.08741700  0.91258300  0.41258300  1.0
  O  O6  1  0.91258300  0.41258300  0.08741700  1.0
  O  O7  1  0.58741700  0.58741700  0.58741700  1.0
  O  O8  1  0.41258300  0.41258300  0.41258300  1.0
  O  O9  1  0.08741700  0.58741700  0.91258300  1.0
  O  O10  1  0.91258300  0.08741700  0.58741700  1.0
  O  O11  1  0.58741700  0.91258300  0.08741700  1.0
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