Basic Information
Formula
HfOs3
MP-ID
mp-1007693
Elements
2
Sites
4
Density
19.8288
g/cm³
Volume
62.74
ų
Cell a
3.9736
Å
Cell b
3.9736
Å
Cell c
3.9736
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 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 39.27 | 2.2941 | 100.0 | (1,1,1) |
| 45.66 | 1.9868 | 49.2 | (2,0,0) |
| 66.56 | 1.4049 | 32.3 | (2,2,0) |
| 80.10 | 1.1981 | 38.9 | (3,1,1) |
| 84.46 | 1.1471 | 11.5 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.16386
eV/atom
Energy/atom
-51.19063
eV/atom
Energy above Hull
0.2591
eV/atom
Uncorrected Energy
-11.0051
eV/atom
Volume/atom
15.68
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
0.0066
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000100
μB/ų
Elastic Properties
KVRH
288.028
GPa
GVRH
105.077
GPa
Young's Modulus E
281.053
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.741
Vickers Hardness Est.
6.359
GPa
Ductility
Brittle
Anisotropy
0.641
Lame λ
217.977
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Os · 0.750
Element Family
5d-TM
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6410
Homogeneous Poisson ν
0.3370
Debye Temperature
307.2
K
Sound Velocity
2,583.8
m/s
Homogeneity
0.3370
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007693
Reference Citation
The crystal structure and related material properties of HfOs3 were obtained from the Materials Project database (MP-ID: mp-1007693, 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_HfOs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97356100
_cell_length_b 3.97356100
_cell_length_c 3.97356100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfOs3
_chemical_formula_sum 'Hf1 Os3'
_cell_volume 62.73929777
_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 0.00000000 0.00000000 0.00000000 1.0
Os Os1 1 0.50000000 0.50000000 0.00000000 1.0
Os Os2 1 0.50000000 0.00000000 0.50000000 1.0
Os Os3 1 0.00000000 0.50000000 0.50000000 1.0
