CrIrRu
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631404 · Space group: F-43m (#216)
Basic Information
Formula
CrIrRu
MP-ID
mp-631404
Elements
3
Sites
3
Density
11.4963
g/cm³
Volume
49.87
ų
Cell a
4.1317
Å
Cell b
4.1317
Å
Cell c
4.1317
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.42 | 3.3735 | 62.1 | (1,1,1) |
| 30.60 | 2.9215 | 21.8 | (1,1,0) |
| 43.82 | 2.0658 | 100.0 | (2,1,1) |
| 51.90 | 1.7618 | 30.6 | (2,2,1) |
| 54.39 | 1.6868 | 5.8 | (2,2,2) |
| 63.71 | 1.4608 | 16.1 | (2,2,0) |
| 70.21 | 1.3405 | 12.7 | (3,2,2) |
| 72.32 | 1.3066 | 7.3 | (3,2,1) |
| 80.54 | 1.1927 | 32.9 | (3,3,2) |
| 86.56 | 1.1245 | 10.2 | (3,3,3) |
Energy Properties
Formation Energy/atom
0.62380
eV/atom
Energy/atom
-30.32861
eV/atom
Energy above Hull
0.7387
eV/atom
Uncorrected Energy
-8.6235
eV/atom
Volume/atom
16.62
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
1.7322
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.034730
μB/ų
Elastic Properties
KVRH
181.074
GPa
GVRH
15.702
GPa
Young's Modulus E
45.783
GPa
Poisson Ratio ν
0.458
Pugh Ratio K/G
11.532
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.967
Lame λ
170.606
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
1.1213
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
2.562%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2546
smaller = more stable mixing
VEC
7.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.436
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.395
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9670
Homogeneous Poisson ν
0.4580
Debye Temperature
155.5
K
Sound Velocity
1,333.0
m/s
Homogeneity
0.4580
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631404
Reference Citation
The crystal structure and related material properties of CrIrRu were obtained from the Materials Project database (MP-ID: mp-631404, 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_CrIrRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13168291
_cell_length_b 4.13168291
_cell_length_c 4.13168291
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrIrRu
_chemical_formula_sum 'Cr1 Ir1 Ru1'
_cell_volume 49.87305271
_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
Cr Cr0 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru2 1 0.75000000 0.75000000 0.75000000 1.0
