Th4Al18Ir5Ru
High-Entropy Materials HEAMP-ID: mp-3292361 · Space group: C2/m (#12)
Basic Information
Formula
Th4Al18Ir5Ru
MP-ID
mp-3292361
Elements
4
Sites
28
Density
8.5557
g/cm³
Volume
480.55
ų
Cell a
7.6218
Å
Cell b
7.6218
Å
Cell c
9.4845
Å
α Angle
89.96
°
β Angle
89.96
°
γ Angle
119.29
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 9.32 | 9.4845 | 2.0 | (0,0,0,1) |
| 13.32 | 6.6477 | 4.8 | (1,0,-1,0) |
| 13.46 | 6.5768 | 25.8 | (1,-1,0,0) |
| 16.27 | 5.4467 | 10.5 | (1,0,-1,1) |
| 16.29 | 5.4406 | 29.9 | (1,0,-1,-1) |
| 16.40 | 5.4046 | 1.3 | (1,-1,0,1) |
| 18.71 | 4.7422 | 3.7 | (0,0,0,2) |
| 23.02 | 3.8628 | 6.1 | (1,0,-1,2) |
| 23.05 | 3.8584 | 6.1 | (1,0,-1,-2) |
| 23.09 | 3.8520 | 11.3 | (1,1,-2,0) |
| 23.12 | 3.8466 | 3.4 | (1,-1,0,2) |
| 23.34 | 3.8106 | 22.2 | (2,-1,-1,0) |
| 24.94 | 3.5706 | 12.6 | (1,1,-2,1) |
| 24.96 | 3.5671 | 20.9 | (1,1,-2,-1) |
| 25.18 | 3.5367 | 41.2 | (2,-1,-1,1) |
| 25.19 | 3.5351 | 24.9 | (2,-1,-1,-1) |
| 27.12 | 3.2884 | 9.9 | (2,-2,0,0) |
| 28.44 | 3.1380 | 10.3 | (2,0,-2,1) |
| 28.47 | 3.1356 | 3.8 | (2,0,-2,-1) |
| 29.86 | 2.9919 | 39.1 | (1,1,-2,2) |
| 29.90 | 2.9879 | 38.6 | (1,1,-2,-2) |
| 30.07 | 2.9714 | 76.3 | (2,-1,-1,2) |
| 30.09 | 2.9694 | 77.5 | (2,-1,-1,-2) |
| 31.32 | 2.8564 | 8.4 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-0.88359
eV/atom
Energy/atom
-25.96574
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.9657
eV/atom
Volume/atom
17.16
ų
c/a Ratio
1.2444
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.643
Element Family
PostTransition-Noble
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9887
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2198
J/mol·K
Ω Parameter
1.5259
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.479%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2856
smaller = more stable mixing
VEC
4.107
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.997
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7132
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292361
Reference Citation
The crystal structure and related material properties of Th4Al18Ir5Ru were obtained from the Materials Project database (MP-ID: mp-3292361, 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_Th4Al18Ir5Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62181053
_cell_length_b 7.62181063
_cell_length_c 9.48445646
_cell_angle_alpha 89.95980341
_cell_angle_beta 89.95980173
_cell_angle_gamma 119.28595944
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th4Al18Ir5Ru
_chemical_formula_sum 'Th4 Al18 Ir5 Ru1'
_cell_volume 480.55048686
_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
Th Th0 1 0.99428055 0.67261925 0.74963153 1.0
Th Th1 1 0.00571945 0.32738075 0.25036847 1.0
Th Th2 1 0.67261925 0.99428055 0.74963153 1.0
Th Th3 1 0.32738075 0.00571945 0.25036847 1.0
Al Al4 1 0.13398420 0.13398420 0.74845964 1.0
Al Al5 1 0.86601580 0.86601580 0.25154036 1.0
Al Al6 1 0.00597881 0.33476916 0.57368097 1.0
Al Al7 1 0.99402119 0.66523084 0.42631903 1.0
Al Al8 1 0.99411016 0.66347607 0.07426991 1.0
Al Al9 1 0.33652393 0.00588984 0.92573009 1.0
Al Al10 1 0.00588984 0.33652393 0.92573009 1.0
Al Al11 1 0.66347607 0.99411016 0.07426991 1.0
Al Al12 1 0.66523084 0.99402119 0.42631903 1.0
Al Al13 1 0.33476916 0.00597881 0.57368097 1.0
Al Al14 1 0.33667919 0.33667919 0.04470513 1.0
Al Al15 1 0.66332081 0.66332081 0.95529487 1.0
Al Al16 1 0.66498403 0.66498403 0.54337420 1.0
Al Al17 1 0.33501597 0.33501597 0.45662580 1.0
Al Al18 1 0.34190502 0.54590141 0.74988976 1.0
Al Al19 1 0.65809498 0.45409859 0.25011024 1.0
Al Al20 1 0.54590141 0.34190502 0.74988976 1.0
Al Al21 1 0.45409859 0.65809498 0.25011024 1.0
Ir Ir22 1 0.67289766 0.32710234 0.50000000 1.0
Ir Ir23 1 0.32710234 0.67289766 0.50000000 1.0
Ir Ir24 1 0.32736941 0.67263059 1.00000000 1.0
Ir Ir25 1 0.67263059 0.32736941 0.00000000 1.0
Ir Ir26 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru27 1 0.00000000 0.00000000 0.50000000 1.0
