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ZrO2

Elasticity Data ELA

MP-ID: mp-1565 · Space group: Fm-3m (#225)

Basic Information

Formula
ZrO2
MP-ID
mp-1565
Elements
2
Sites
3
Density
6.2060
g/cm³
Volume
32.97
ų
Cell a
3.5993
Å
Cell b
3.5993
Å
Cell c
3.5993
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 19)
2θd (Å)Ihkl
30.42 2.9388 100.0 (0,1,0)
30.42 2.9388 33.3 (1,0,0)
35.26 2.5451 27.5 (1,1,0)
50.73 1.7996 39.8 (1,0,-1)
50.73 1.7996 39.8 (2,1,1)
60.31 1.5347 4.5 (1,1,-1)
60.31 1.5347 35.9 (2,1,0)
60.31 1.5347 13.5 (1,-1,-1)
63.29 1.4694 2.0 (0,0,2)
63.29 1.4694 4.0 (0,2,0)
63.29 1.4694 2.0 (2,0,0)
74.57 1.2725 3.7 (2,2,0)
74.57 1.2725 7.4 (2,0,2)
82.63 1.1678 7.1 (1,0,-2)
82.63 1.1678 7.1 (2,0,-1)
82.63 1.1678 7.1 (3,2,2)
85.27 1.1382 2.8 (2,1,-1)
85.27 1.1382 4.7 (1,-1,-2)
85.27 1.1382 2.8 (3,1,2)
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Energy Properties

Formation Energy/atom
-3.75795
eV/atom
Energy/atom
-9.90582
eV/atom
Energy above Hull
0.0557
eV/atom
Uncorrected Energy
-15.2888
eV/atom
Volume/atom
10.99
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.124
eV
Direct Gap
No
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
235.389
GPa
GVRH
103.516
GPa
Young's Modulus E
270.845
GPa
Poisson Ratio ν
0.308
Pugh Ratio K/G
2.274
Vickers Hardness Est.
8.545
GPa
Ductility
Brittle
Anisotropy
1.834
Lame λ
166.378
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
1.8340
Homogeneous Poisson ν
0.3080
Debye Temperature
675.8
K
Sound Velocity
4,566.7
m/s
Homogeneity
0.3080

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1565
Reference Citation

The crystal structure and related material properties of ZrO2 were obtained from the Materials Project database (MP-ID: mp-1565, 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_ZrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59927610
_cell_length_b   3.59927624
_cell_length_c   3.59927642
_cell_angle_alpha   60.00000776
_cell_angle_beta   60.00000643
_cell_angle_gamma   59.99999495
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrO2
_chemical_formula_sum   'Zr1 O2'
_cell_volume   32.97088283
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  O  O1  1  0.25000000  0.25000000  0.25000000  1.0
  O  O2  1  0.75000000  0.75000000  0.75000000  1.0
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