HfMgO3
Elasticity Data ELAMP-ID: mp-1016825 · Space group: Pm-3m (#221)
Basic Information
Formula
HfMgO3
MP-ID
mp-1016825
Elements
3
Sites
5
Density
6.1659
g/cm³
Volume
67.54
ų
Cell a
4.0725
Å
Cell b
4.0725
Å
Cell c
4.0725
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 |
|---|---|---|---|
| 21.82 | 4.0725 | 99.0 | (1,0,0) |
| 31.06 | 2.8797 | 100.0 | (1,1,0) |
| 38.28 | 2.3512 | 11.5 | (1,1,1) |
| 44.49 | 2.0362 | 33.7 | (2,0,0) |
| 50.08 | 1.8213 | 42.8 | (2,1,0) |
| 55.25 | 1.6626 | 41.1 | (2,1,1) |
| 64.75 | 1.4398 | 20.7 | (2,2,0) |
| 69.21 | 1.3575 | 20.1 | (2,2,1) |
| 73.54 | 1.2878 | 17.9 | (3,1,0) |
| 77.78 | 1.2279 | 6.0 | (3,1,1) |
| 81.95 | 1.1756 | 6.9 | (2,2,2) |
| 86.08 | 1.1295 | 9.2 | (3,2,0) |
Energy Properties
Formation Energy/atom
-3.03771
eV/atom
Energy/atom
-8.32401
eV/atom
Energy above Hull
0.5895
eV/atom
Uncorrected Energy
-7.9118
eV/atom
Volume/atom
13.51
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.775
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
KVRH
168.944
GPa
GVRH
77.756
GPa
Young's Modulus E
202.241
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.173
Vickers Hardness Est.
7.299
GPa
Ductility
Brittle
Anisotropy
1.403
Lame λ
117.107
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
1.4030
Homogeneous Poisson ν
0.3000
Debye Temperature
532.1
K
Sound Velocity
3,966.8
m/s
Homogeneity
0.3000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016825
Reference Citation
The crystal structure and related material properties of HfMgO3 were obtained from the Materials Project database (MP-ID: mp-1016825, 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_HfMgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07245600
_cell_length_b 4.07245600
_cell_length_c 4.07245600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfMgO3
_chemical_formula_sum 'Hf1 Mg1 O3'
_cell_volume 67.54126685
_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
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.00000000 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
