Basic Information
Formula
HfRu3
MP-ID
mp-1007657
Elements
2
Sites
4
Density
12.9221
g/cm³
Volume
61.90
ų
Cell a
3.9558
Å
Cell b
3.9558
Å
Cell c
3.9558
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 11)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.48 | 3.9558 | 6.8 | (1,0,0) |
| 32.00 | 2.7972 | 5.8 | (1,1,0) |
| 39.46 | 2.2839 | 100.0 | (1,1,1) |
| 45.88 | 1.9779 | 48.6 | (2,0,0) |
| 51.67 | 1.7691 | 3.3 | (2,1,0) |
| 57.03 | 1.6149 | 2.5 | (2,1,1) |
| 66.90 | 1.3986 | 31.1 | (2,2,0) |
| 71.56 | 1.3186 | 1.6 | (3,0,0) |
| 76.09 | 1.2509 | 1.1 | (3,1,0) |
| 80.54 | 1.1927 | 36.9 | (3,1,1) |
| 84.92 | 1.1419 | 10.9 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.26104
eV/atom
Energy/atom
-30.61729
eV/atom
Energy above Hull
0.1901
eV/atom
Uncorrected Energy
-9.6694
eV/atom
Volume/atom
15.48
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1270
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002050
μB/ų
Elastic Properties
KVRH
232.863
GPa
GVRH
85.143
GPa
Young's Modulus E
227.680
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.735
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.862
Lame λ
176.101
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.595
Family
Binary Alloy
Matrix Element
Ru · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1007657
Reference Citation
The crystal structure and related material properties of HfRu3 were obtained from the Materials Project database (MP-ID: mp-1007657, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_HfRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95577300
_cell_length_b 3.95577300
_cell_length_c 3.95577300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRu3
_chemical_formula_sum 'Hf1 Ru3'
_cell_volume 61.90048982
_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
Ru Ru1 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru3 1 0.00000000 0.50000000 0.50000000 1.0
