Basic Information
Formula
HgOsO3
MP-ID
mp-1016840
Elements
3
Sites
5
Density
11.7819
g/cm³
Volume
61.85
ų
Cell a
3.9546
Å
Cell b
3.9546
Å
Cell c
3.9546
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 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.01 | 2.7964 | 100.0 | (1,1,0) |
| 39.47 | 2.2832 | 1.1 | (1,1,1) |
| 45.89 | 1.9773 | 25.6 | (2,0,0) |
| 57.05 | 1.6145 | 40.5 | (2,1,1) |
| 66.92 | 1.3982 | 16.2 | (2,2,0) |
| 76.12 | 1.2506 | 17.9 | (3,1,0) |
| 84.95 | 1.1416 | 5.7 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.85115
eV/atom
Energy/atom
-6.12734
eV/atom
Energy above Hull
0.3165
eV/atom
Uncorrected Energy
-5.7151
eV/atom
Volume/atom
12.37
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
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
KVRH
202.882
GPa
GVRH
47.226
GPa
Young's Modulus E
131.476
GPa
Poisson Ratio ν
0.392
Pugh Ratio K/G
4.296
Vickers Hardness Est.
0.465
GPa
Ductility
Brittle
Anisotropy
1.044
Lame λ
171.398
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0440
Homogeneous Poisson ν
0.3920
Debye Temperature
302.8
K
Sound Velocity
2,263.9
m/s
Homogeneity
0.3920
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016840
Reference Citation
The crystal structure and related material properties of HgOsO3 were obtained from the Materials Project database (MP-ID: mp-1016840, 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_HgOsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95463500
_cell_length_b 3.95463500
_cell_length_c 3.95463500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgOsO3
_chemical_formula_sum 'Hg1 Os1 O3'
_cell_volume 61.84708244
_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
Hg Hg0 1 0.00000000 0.00000000 0.00000000 1.0
Os Os1 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
