HfRu3
Traditional Materials TRAMP-ID: mp-975921 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HfRu3
MP-ID
mp-975921
Elements
2
Sites
8
Density
12.9103
g/cm³
Volume
123.91
ų
Cell a
5.6645
Å
Cell b
5.6645
Å
Cell c
4.4593
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.08 | 4.9056 | 1.1 | (1,-1,0,0) |
| 18.08 | 4.9056 | 2.2 | (1,0,-1,0) |
| 27.02 | 3.2997 | 11.5 | (1,0,-1,1) |
| 31.59 | 2.8323 | 4.8 | (2,-1,-1,0) |
| 36.64 | 2.4528 | 12.3 | (2,-2,0,0) |
| 36.64 | 2.4528 | 24.6 | (2,0,-2,0) |
| 40.46 | 2.2296 | 37.2 | (0,0,0,2) |
| 42.04 | 2.1492 | 50.0 | (2,-2,0,1) |
| 42.04 | 2.1492 | 100.0 | (2,0,-2,1) |
| 52.21 | 1.7519 | 2.5 | (2,-1,-1,2) |
| 53.52 | 1.7121 | 3.0 | (3,-1,-2,1) |
| 55.71 | 1.6499 | 7.2 | (2,-2,0,2) |
| 55.71 | 1.6499 | 14.5 | (2,0,-2,2) |
| 56.26 | 1.6352 | 1.0 | (3,0,-3,0) |
| 65.63 | 1.4226 | 1.1 | (1,0,-1,3) |
| 65.97 | 1.4161 | 17.2 | (4,-2,-2,0) |
| 65.97 | 1.4161 | 8.6 | (2,2,-4,0) |
| 72.66 | 1.3014 | 1.1 | (4,-1,-3,1) |
| 74.67 | 1.2712 | 27.0 | (2,0,-2,3) |
| 77.89 | 1.2264 | 1.3 | (4,-4,0,0) |
| 77.89 | 1.2264 | 2.7 | (4,0,-4,0) |
| 80.32 | 1.1954 | 19.7 | (4,-2,-2,2) |
| 80.32 | 1.1954 | 9.9 | (2,2,-4,2) |
| 81.38 | 1.1825 | 7.2 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
-0.24819
eV/atom
Energy/atom
-30.60444
eV/atom
Energy above Hull
0.2030
eV/atom
Uncorrected Energy
-9.6566
eV/atom
Volume/atom
15.49
ų
c/a Ratio
0.7872
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0088
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.586
Family
Binary Alloy
Matrix Element
Ru · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975921
Reference Citation
The crystal structure and related material properties of HfRu3 were obtained from the Materials Project database (MP-ID: mp-975921, 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_HfRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66451261
_cell_length_b 5.66451261
_cell_length_c 4.45928200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000716
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfRu3
_chemical_formula_sum 'Hf2 Ru6'
_cell_volume 123.91407355
_cell_formula_units_Z 2
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 0.33333300 0.66666700 0.75000000 1.0
Hf Hf1 1 0.66666700 0.33333300 0.25000000 1.0
Ru Ru2 1 0.16459600 0.32919100 0.25000000 1.0
Ru Ru3 1 0.67080900 0.83540400 0.25000000 1.0
Ru Ru4 1 0.16459600 0.83540400 0.25000000 1.0
Ru Ru5 1 0.83540400 0.67080900 0.75000000 1.0
Ru Ru6 1 0.32919100 0.16459600 0.75000000 1.0
Ru Ru7 1 0.83540400 0.16459600 0.75000000 1.0
