CaHfO3
Elasticity Data ELAMP-ID: mp-1016873 · Space group: Pm-3m (#221)
Basic Information
Formula
CaHfO3
MP-ID
mp-1016873
Elements
3
Sites
5
Density
6.5800
g/cm³
Volume
67.27
ų
Cell a
4.0670
Å
Cell b
4.0670
Å
Cell c
4.0670
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.85 | 4.0670 | 66.6 | (1,0,0) |
| 31.10 | 2.8758 | 100.0 | (1,1,0) |
| 38.33 | 2.3481 | 6.8 | (1,1,1) |
| 44.56 | 2.0335 | 31.9 | (2,0,0) |
| 50.16 | 1.8188 | 29.8 | (2,1,0) |
| 55.33 | 1.6604 | 40.0 | (2,1,1) |
| 64.84 | 1.4379 | 19.4 | (2,2,0) |
| 69.31 | 1.3557 | 14.2 | (2,2,1) |
| 73.66 | 1.2861 | 17.2 | (3,1,0) |
| 77.91 | 1.2263 | 4.0 | (3,1,1) |
| 82.09 | 1.1740 | 6.5 | (2,2,2) |
| 86.23 | 1.1280 | 6.5 | (3,2,0) |
Energy Properties
Formation Energy/atom
-3.66085
eV/atom
Energy/atom
-9.02219
eV/atom
Energy above Hull
0.1601
eV/atom
Uncorrected Energy
-17.5869
eV/atom
Volume/atom
13.45
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
3.661
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
166.721
GPa
GVRH
93.423
GPa
Young's Modulus E
236.158
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.785
Vickers Hardness Est.
11.436
GPa
Ductility
Brittle
Anisotropy
0.637
Lame λ
104.439
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6370
Homogeneous Poisson ν
0.2640
Debye Temperature
560.2
K
Sound Velocity
4,190.1
m/s
Homogeneity
0.2640
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016873
Reference Citation
The crystal structure and related material properties of CaHfO3 were obtained from the Materials Project database (MP-ID: mp-1016873, 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
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Raw CIF Data
# generated using pymatgen
data_CaHfO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06701021
_cell_length_b 4.06701021
_cell_length_c 4.06701021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfO3
_chemical_formula_sum 'Ca1 Hf1 O3'
_cell_volume 67.27067540
_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
Ca Ca0 1 0.00000000 -0.00000000 -0.00000000 1.0
Hf Hf1 1 0.50000000 0.50000000 0.50000000 1.0
O O2 1 0.50000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 -0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.50000000 0.50000000 1.0
