HfO2
弹性数据 ELAMP-ID: mp-1018721 · Space group: P4_2/nmc (#137)
Basic Information
Formula
HfO2
MP-ID
mp-1018721
Elements
2
Sites
6
Density
10.6769
g/cm³
Volume
65.47
ų
Cell a
3.5580
Å
Cell b
3.5580
Å
Cell c
5.1719
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.50 | 2.9313 | 100.0 | (1,0,1) |
| 34.69 | 2.5859 | 12.9 | (0,0,2) |
| 35.69 | 2.5159 | 21.7 | (1,1,0) |
| 50.62 | 1.8033 | 31.5 | (1,1,2) |
| 51.36 | 1.7790 | 16.0 | (2,0,0) |
| 59.59 | 1.5514 | 15.2 | (1,0,3) |
| 60.92 | 1.5208 | 28.5 | (2,1,1) |
| 63.47 | 1.4657 | 9.9 | (2,0,2) |
| 73.20 | 1.2930 | 2.2 | (0,0,4) |
| 75.59 | 1.2580 | 4.9 | (2,2,0) |
| 82.50 | 1.1693 | 12.2 | (2,1,3) |
| 83.65 | 1.1560 | 5.9 | (3,0,1) |
| 84.19 | 1.1500 | 5.5 | (1,1,4) |
| 85.92 | 1.1312 | 4.6 | (2,2,2) |
| 86.50 | 1.1251 | 4.3 | (3,1,0) |
Energy Properties
Formation Energy/atom
-3.96893
eV/atom
Energy/atom
-10.58663
eV/atom
Energy above Hull
0.0509
eV/atom
Uncorrected Energy
-22.8883
eV/atom
Volume/atom
10.91
ų
c/a Ratio
1.4536
Electronic Properties
Metallic
Non-metal
Band Gap
4.668
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
185.839
GPa
GVRH
49.710
GPa
Young's Modulus E
136.922
GPa
Poisson Ratio ν
0.377
Pugh Ratio K/G
3.738
Vickers Hardness Est.
1.201
GPa
Ductility
Brittle
Anisotropy
17.734
Lame λ
152.699
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
17.7340
Homogeneous Poisson ν
0.3770
Debye Temperature
345.2
K
Sound Velocity
2,435.0
m/s
Homogeneity
0.3770
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018721
Reference Citation
The crystal structure and related material properties of HfO2 were obtained from the Materials Project database (MP-ID: mp-1018721, 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
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HfO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55801933
_cell_length_b 3.55801933
_cell_length_c 5.17186121
_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 65.47318502
_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 0.50000000 0.50000000 0.50000000 1.0
Hf Hf1 1 0.00000000 -0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.69720788 1.0
O O3 1 0.50000000 -0.00000000 0.80279212 1.0
O O4 1 0.50000000 0.00000000 0.30279212 1.0
O O5 1 0.00000000 0.50000000 0.19720788 1.0
