Basic Information
Formula
HfHgO3
MP-ID
mp-1016841
Elements
3
Sites
5
Density
10.1204
g/cm³
Volume
70.07
ų
Cell a
4.1227
Å
Cell b
4.1227
Å
Cell c
4.1227
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.67 | 2.9152 | 100.0 | (1,1,0) |
| 37.80 | 2.3803 | 1.6 | (1,1,1) |
| 43.92 | 2.0614 | 26.3 | (2,0,0) |
| 54.52 | 1.6831 | 41.4 | (2,1,1) |
| 63.86 | 1.4576 | 16.9 | (2,2,0) |
| 72.50 | 1.3037 | 18.1 | (3,1,0) |
| 80.75 | 1.1901 | 5.8 | (2,2,2) |
| 88.80 | 1.1019 | 22.8 | (3,2,1) |
Energy Properties
Formation Energy/atom
-2.36686
eV/atom
Energy/atom
-7.38901
eV/atom
Energy above Hull
0.2991
eV/atom
Uncorrected Energy
-6.9768
eV/atom
Volume/atom
14.01
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0167
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000240
μB/ų
Elastic Properties
KVRH
159.867
GPa
GVRH
52.316
GPa
Young's Modulus E
141.512
GPa
Poisson Ratio ν
0.352
Pugh Ratio K/G
3.056
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.364
Lame λ
124.990
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.335
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016841
Reference Citation
The crystal structure and related material properties of HfHgO3 were obtained from the Materials Project database (MP-ID: mp-1016841, 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_HfHgO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12273900
_cell_length_b 4.12273900
_cell_length_c 4.12273900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfHgO3
_chemical_formula_sum 'Hf1 Hg1 O3'
_cell_volume 70.07409939
_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
Hg Hg1 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
