IrRu
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-974421 · Space group: P-6m2 (#187)
Basic Information
Formula
IrRu
MP-ID
mp-974421
Elements
2
Sites
2
Density
17.4888
g/cm³
Volume
27.85
ų
Cell a
2.7249
Å
Cell b
2.7249
Å
Cell c
4.3307
Å
α Angle
89.97
°
β Angle
90.03
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 20.51 | 4.3307 | 49.7 | (0,0,0,1) |
| 38.13 | 2.3599 | 40.5 | (1,-1,0,0) |
| 38.14 | 2.3598 | 40.5 | (1,0,-1,0) |
| 38.14 | 2.3598 | 40.5 | (0,1,-1,0) |
| 41.71 | 2.1654 | 100.0 | (0,0,0,2) |
| 43.67 | 2.0727 | 67.8 | (1,-1,0,-1) |
| 43.68 | 2.0724 | 67.8 | (1,0,-1,-1) |
| 43.68 | 2.0724 | 67.8 | (0,1,-1,1) |
| 43.69 | 2.0719 | 67.7 | (1,0,-1,1) |
| 43.69 | 2.0719 | 67.7 | (0,1,-1,-1) |
| 43.69 | 2.0717 | 67.7 | (1,-1,0,1) |
| 57.77 | 1.5959 | 12.3 | (1,-1,0,-2) |
| 57.78 | 1.5957 | 12.3 | (1,0,-1,-2) |
| 57.78 | 1.5957 | 12.3 | (0,1,-1,2) |
| 57.80 | 1.5952 | 12.3 | (1,0,-1,2) |
| 57.80 | 1.5952 | 12.3 | (0,1,-1,-2) |
| 57.81 | 1.5950 | 12.3 | (1,-1,0,2) |
| 64.56 | 1.4436 | 2.6 | (0,0,0,3) |
| 68.92 | 1.3625 | 22.6 | (2,-1,-1,0) |
| 68.92 | 1.3625 | 22.6 | (1,-2,1,0) |
| 68.92 | 1.3624 | 22.6 | (1,1,-2,0) |
| 72.75 | 1.2998 | 1.9 | (2,-1,-1,-1) |
| 72.75 | 1.2998 | 1.9 | (1,-2,1,-1) |
| 72.77 | 1.2996 | 3.7 | (1,1,-2,1) |
Energy Properties
Formation Energy/atom
-0.03719
eV/atom
Energy/atom
-38.92913
eV/atom
Energy above Hull
0.0174
eV/atom
Uncorrected Energy
-38.9291
eV/atom
Volume/atom
13.92
ų
c/a Ratio
1.5893
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
329.122
GPa
GVRH
156.327
GPa
Young's Modulus E
404.878
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.105
Vickers Hardness Est.
13.079
GPa
Ductility
Brittle
Anisotropy
0.533
Lame λ
224.904
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.613
Family
Binary Alloy
Matrix Element
Ir · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5330
Homogeneous Poisson ν
0.2950
Debye Temperature
412.9
K
Sound Velocity
3,337.4
m/s
Homogeneity
0.2950
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974421
Reference Citation
The crystal structure and related material properties of IrRu were obtained from the Materials Project database (MP-ID: mp-974421, 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_IrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.72491168
_cell_length_b 2.72491049
_cell_length_c 4.33069764
_cell_angle_alpha 89.97215012
_cell_angle_beta 90.02784866
_cell_angle_gamma 120.00235785
_symmetry_Int_Tables_number 1
_chemical_formula_structural IrRu
_chemical_formula_sum 'Ir1 Ru1'
_cell_volume 27.84727983
_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
Ir Ir0 1 0.66665862 0.33333938 0.75000809 1.0
Ru Ru1 1 0.33333938 0.66665862 0.24998991 1.0
