Lu3Al12Ir3Ru
High-Entropy Materials HEAMP-ID: mp-3294398 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Lu3Al12Ir3Ru
MP-ID
mp-3294398
Elements
4
Sites
38
Density
8.2248
g/cm³
Volume
616.34
ų
Cell a
8.7095
Å
Cell b
8.7095
Å
Cell c
9.3822
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
Yes
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 |
|---|---|---|---|
| 11.73 | 7.5427 | 10.4 | (1,0,-1,0) |
| 15.07 | 5.8785 | 33.1 | (1,0,-1,1) |
| 18.92 | 4.6911 | 4.7 | (0,0,0,2) |
| 20.39 | 4.3548 | 10.4 | (2,-1,-1,0) |
| 22.32 | 3.9835 | 3.0 | (1,0,-1,2) |
| 23.59 | 3.7713 | 36.6 | (2,0,-2,0) |
| 25.45 | 3.4992 | 43.1 | (2,0,-2,1) |
| 30.41 | 2.9393 | 50.0 | (2,-2,0,2) |
| 30.41 | 2.9393 | 100.0 | (2,0,-2,2) |
| 30.95 | 2.8889 | 9.1 | (1,0,-1,3) |
| 31.38 | 2.8509 | 5.0 | (3,-1,-2,0) |
| 31.38 | 2.8509 | 2.5 | (2,1,-3,0) |
| 32.83 | 2.7277 | 1.0 | (3,-1,-2,1) |
| 35.71 | 2.5142 | 8.1 | (3,0,-3,0) |
| 36.90 | 2.4363 | 42.2 | (3,-1,-2,2) |
| 37.02 | 2.4285 | 23.8 | (3,0,-3,1) |
| 37.35 | 2.4074 | 15.9 | (2,-2,0,3) |
| 37.35 | 2.4074 | 31.8 | (2,0,-2,3) |
| 38.38 | 2.3455 | 37.3 | (0,0,0,4) |
| 40.27 | 2.2398 | 2.2 | (1,0,-1,4) |
| 40.72 | 2.2160 | 2.9 | (3,0,-3,2) |
| 41.47 | 2.1774 | 57.3 | (4,-2,-2,0) |
| 41.47 | 2.1774 | 28.7 | (2,2,-4,0) |
| 43.84 | 2.0651 | 1.4 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.89078
eV/atom
Energy/atom
-20.76064
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7606
eV/atom
Volume/atom
16.22
ų
c/a Ratio
1.0772
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
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 · 0.632
Element Family
PostTransition-Noble
Solute Fraction
0.368
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0281
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5476
J/mol·K
Ω Parameter
1.6844
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.679%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2942
smaller = more stable mixing
VEC
4.053
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.425
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7416
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294398
Reference Citation
The crystal structure and related material properties of Lu3Al12Ir3Ru were obtained from the Materials Project database (MP-ID: mp-3294398, 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_Lu3Al12Ir3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70951847
_cell_length_b 8.70951819
_cell_length_c 9.38217776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000852
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Al12Ir3Ru
_chemical_formula_sum 'Lu6 Al24 Ir6 Ru2'
_cell_volume 616.34308336
_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
Lu Lu0 1 0.80576746 0.19423254 0.75000000 1.0
Lu Lu1 1 0.19423254 0.80576746 0.25000000 1.0
Lu Lu2 1 0.38846408 0.19423254 0.75000000 1.0
Lu Lu3 1 0.61153592 0.80576746 0.25000000 1.0
Lu Lu4 1 0.80576746 0.61153592 0.75000000 1.0
Lu Lu5 1 0.19423254 0.38846408 0.25000000 1.0
Al Al6 1 0.66666700 0.33333300 0.97073452 1.0
Al Al7 1 0.33333300 0.66666700 0.02926548 1.0
Al Al8 1 0.33333300 0.66666700 0.47073452 1.0
Al Al9 1 0.66666700 0.33333300 0.52926548 1.0
Al Al10 1 0.83685408 0.16314592 0.42236928 1.0
Al Al11 1 0.16314592 0.83685408 0.57763072 1.0
Al Al12 1 0.32629283 0.16314592 0.42236928 1.0
Al Al13 1 0.16314592 0.83685408 0.92236928 1.0
Al Al14 1 0.67370717 0.83685408 0.57763072 1.0
Al Al15 1 0.83685408 0.16314592 0.07763072 1.0
Al Al16 1 0.83685408 0.67370717 0.42236928 1.0
Al Al17 1 0.67370717 0.83685408 0.92236928 1.0
Al Al18 1 0.16314592 0.32629283 0.57763072 1.0
Al Al19 1 0.32629283 0.16314592 0.07763072 1.0
Al Al20 1 0.16314592 0.32629283 0.92236928 1.0
Al Al21 1 0.83685408 0.67370717 0.07763072 1.0
Al Al22 1 0.43752731 0.56247269 0.75000000 1.0
Al Al23 1 0.56247269 0.43752731 0.25000000 1.0
Al Al24 1 0.12494537 0.56247269 0.75000000 1.0
Al Al25 1 0.87505463 0.43752731 0.25000000 1.0
Al Al26 1 0.43752731 0.87505463 0.75000000 1.0
Al Al27 1 0.56247269 0.12494537 0.25000000 1.0
Al Al28 1 0.00000000 0.00000000 0.75000000 1.0
Al Al29 1 0.00000000 0.00000000 0.25000000 1.0
Ir Ir30 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir31 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir32 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir33 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir34 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir35 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru36 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru37 1 0.00000000 0.00000000 0.50000000 1.0
