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ZnO

Elasticity Data ELA

MP-ID: mp-1986 · Space group: F-43m (#216)

Basic Information

Formula
ZnO
MP-ID
mp-1986
Elements
2
Sites
2
Density
5.7083
g/cm³
Volume
23.68
ų
Cell a
3.2234
Å
Cell b
3.2234
Å
Cell c
3.2234
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 17)
2θd (Å)Ihkl
34.07 2.6319 100.0 (1,0,0)
34.07 2.6319 100.0 (0,1,0)
39.54 2.2793 56.3 (1,1,0)
57.15 1.6117 14.4 (2,1,1)
57.15 1.6117 14.4 (1,0,-1)
57.15 1.6117 28.8 (1,-1,0)
57.15 1.6117 28.8 (1,1,2)
68.24 1.3744 5.9 (2,1,0)
68.24 1.3744 17.7 (2,0,1)
68.24 1.3744 11.8 (2,1,2)
68.24 1.3744 29.4 (1,2,0)
68.24 1.3744 5.9 (1,0,2)
71.72 1.3159 3.3 (2,0,0)
71.72 1.3159 3.3 (2,2,2)
71.72 1.3159 6.6 (0,2,0)
85.14 1.1396 4.1 (2,2,0)
85.14 1.1396 8.2 (2,0,2)
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Energy Properties

Formation Energy/atom
-1.78283
eV/atom
Energy/atom
-4.88668
eV/atom
Energy above Hull
0.0081
eV/atom
Uncorrected Energy
-9.0750
eV/atom
Volume/atom
11.84
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.631
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
129.269
GPa
GVRH
40.506
GPa
Young's Modulus E
110.026
GPa
Poisson Ratio ν
0.358
Pugh Ratio K/G
3.191
Vickers Hardness Est.
1.485
GPa
Ductility
Brittle
Anisotropy
1.815
Lame λ
102.265
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
1.8150
Homogeneous Poisson ν
0.3580
Debye Temperature
421.2
K
Sound Velocity
2,998.3
m/s
Homogeneity
0.3580

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1986
Reference Citation

The crystal structure and related material properties of ZnO were obtained from the Materials Project database (MP-ID: mp-1986, 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   3.22335414
_cell_length_b   3.22335313
_cell_length_c   3.22335291
_cell_angle_alpha   59.99999209
_cell_angle_beta   60.00000246
_cell_angle_gamma   59.99999720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnO
_chemical_formula_sum   'Zn1 O1'
_cell_volume   23.68147459
_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  0.25000000  0.25000000  0.25000000  1.0
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