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HfO2

Elasticity Data ELA

MP-ID: mp-776532 · Space group: P4_2/mnm (#136)

Basic Information

Formula
HfO2
MP-ID
mp-776532
Elements
2
Sites
6
Density
9.4123
g/cm³
Volume
74.27
ų
Cell a
4.8135
Å
Cell b
4.8135
Å
Cell c
3.2054
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 17)
2θd (Å)Ihkl
26.18 3.4037 100.0 (1,1,0)
33.59 2.6680 88.0 (1,0,1)
37.36 2.4068 27.8 (2,0,0)
38.58 2.3335 1.8 (1,1,1)
51.11 1.7871 67.8 (2,1,1)
53.87 1.7018 16.0 (2,2,0)
57.50 1.6027 7.3 (0,0,2)
60.86 1.5222 17.0 (3,1,0)
64.24 1.4500 16.3 (1,1,2)
65.00 1.4348 19.2 (3,0,1)
70.61 1.3340 9.6 (2,0,2)
77.44 1.2324 15.5 (3,2,1)
79.68 1.2034 4.5 (4,0,0)
82.71 1.1668 9.1 (2,2,2)
85.61 1.1346 4.4 (3,3,0)
88.61 1.1037 12.8 (3,1,2)
89.30 1.0970 13.3 (4,1,1)
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Energy Properties

Formation Energy/atom
-3.98283
eV/atom
Energy/atom
-10.60053
eV/atom
Energy above Hull
0.0370
eV/atom
Uncorrected Energy
-22.9022
eV/atom
Volume/atom
12.38
ų
c/a Ratio
0.6659

Electronic Properties

Metallic
Non-metal
Band Gap
3.909
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
211.548
GPa
GVRH
106.112
GPa
Young's Modulus E
272.735
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.994
Vickers Hardness Est.
10.662
GPa
Ductility
Brittle
Anisotropy
1.352
Lame λ
140.807
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
1.3520
Homogeneous Poisson ν
0.2850
Debye Temperature
508.9
K
Sound Velocity
3,743.4
m/s
Homogeneity
0.2850

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-776532
Reference Citation

The crystal structure and related material properties of HfO2 were obtained from the Materials Project database (MP-ID: mp-776532, 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_HfO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81353299
_cell_length_b   4.81353299
_cell_length_c   3.20541541
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfO2
_chemical_formula_sum   'Hf2 O4'
_cell_volume   74.26979510
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Hf  Hf1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.19495512  0.80504488  0.50000000  1.0
  O  O3  1  0.30504488  0.30504488  0.00000000  1.0
  O  O4  1  0.69495512  0.69495512  -0.00000000  1.0
  O  O5  1  0.80504488  0.19495512  0.50000000  1.0
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