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ZnO

Elasticity Data ELA

MP-ID: mp-2229 · Space group: Fm-3m (#225)

Basic Information

Formula
ZnO
MP-ID
mp-2229
Elements
2
Sites
2
Density
6.6198
g/cm³
Volume
20.42
ų
Cell a
3.0681
Å
Cell b
3.0681
Å
Cell c
3.0681
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 5)
2θd (Å)Ihkl
35.85 2.5051 80.9 (1,1,1)
41.63 2.1694 100.0 (1,1,0)
60.34 1.5340 59.8 (2,1,1)
72.21 1.3082 32.4 (2,2,1)
75.98 1.2525 18.7 (2,2,2)
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Energy Properties

Formation Energy/atom
-1.64363
eV/atom
Energy/atom
-4.74748
eV/atom
Energy above Hull
0.1473
eV/atom
Uncorrected Energy
-4.4040
eV/atom
Volume/atom
10.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.720
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
166.374
GPa
GVRH
62.567
GPa
Young's Modulus E
166.793
GPa
Poisson Ratio ν
0.333
Pugh Ratio K/G
2.659
Vickers Hardness Est.
4.161
GPa
Ductility
Brittle
Anisotropy
0.573
Lame λ
124.663
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5730
Homogeneous Poisson ν
0.3330
Debye Temperature
509.0
K
Sound Velocity
3,448.6
m/s
Homogeneity
0.3330

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2229
Reference Citation

The crystal structure and related material properties of ZnO were obtained from the Materials Project database (MP-ID: mp-2229, 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_ZnO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06805430
_cell_length_b   3.06805430
_cell_length_c   3.06805430
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnO
_chemical_formula_sum   'Zn1 O1'
_cell_volume   20.42086466
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  O  O1  1  0.50000000  0.50000000  0.50000000  1.0
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