Tb6Al24IrRu7
High-Entropy Materials HEAMP-ID: mp-3293353 · Space group: C2/m (#12)
Basic Information
Formula
Tb6Al24IrRu7
MP-ID
mp-3293353
Elements
4
Sites
38
Density
6.5538
g/cm³
Volume
633.63
ų
Cell a
8.7699
Å
Cell b
8.7739
Å
Cell c
9.5072
Å
α Angle
90.09
°
β Angle
90.00
°
γ Angle
119.98
°
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 |
|---|---|---|---|
| 9.30 | 9.5072 | 2.6 | (0,0,0,1) |
| 11.64 | 7.5996 | 1.1 | (0,1,-1,0) |
| 11.65 | 7.5961 | 4.6 | (1,0,-1,0) |
| 14.91 | 5.9414 | 4.9 | (0,1,-1,-1) |
| 14.92 | 5.9371 | 9.7 | (1,0,-1,-1) |
| 14.93 | 5.9319 | 34.7 | (1,0,-1,1) |
| 14.94 | 5.9310 | 17.3 | (0,1,-1,1) |
| 20.24 | 4.3870 | 9.5 | (1,1,-2,0) |
| 23.41 | 3.7998 | 8.7 | (0,2,-2,0) |
| 23.42 | 3.7981 | 17.4 | (2,0,-2,0) |
| 25.22 | 3.5306 | 12.1 | (0,2,-2,-1) |
| 25.24 | 3.5281 | 42.5 | (2,0,-2,-1) |
| 25.26 | 3.5262 | 21.2 | (0,2,-2,1) |
| 25.26 | 3.5259 | 24.4 | (2,0,-2,1) |
| 27.65 | 3.2264 | 1.3 | (1,1,-2,-2) |
| 27.68 | 3.2231 | 6.5 | (2,-1,-1,2) |
| 27.69 | 3.2214 | 1.3 | (1,1,-2,2) |
| 30.08 | 2.9707 | 32.2 | (0,2,-2,-2) |
| 30.10 | 2.9686 | 63.8 | (2,0,-2,-2) |
| 30.13 | 2.9660 | 64.5 | (2,0,-2,2) |
| 30.14 | 2.9655 | 32.0 | (0,2,-2,2) |
| 30.54 | 2.9268 | 5.9 | (0,1,-1,-3) |
| 30.56 | 2.9257 | 11.7 | (1,0,-1,-3) |
| 30.58 | 2.9238 | 4.6 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-0.76234
eV/atom
Energy/atom
-16.00602
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0060
eV/atom
Volume/atom
16.67
ų
c/a Ratio
1.0841
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3489
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.002130
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
0.9890
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2228
J/mol·K
Ω Parameter
2.2026
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.854%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3353
smaller = more stable mixing
VEC
5.026
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.223
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7134
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293353
Reference Citation
The crystal structure and related material properties of Tb6Al24IrRu7 were obtained from the Materials Project database (MP-ID: mp-3293353, 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…
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Raw CIF Data
# generated using pymatgen
data_Tb6Al24IrRu7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.76992699
_cell_length_b 8.77392779
_cell_length_c 9.50720091
_cell_angle_alpha 90.08923463
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98491721
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6Al24IrRu7
_chemical_formula_sum 'Tb6 Al24 Ir1 Ru7'
_cell_volume 633.63421573
_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
Tb Tb0 1 0.38593645 0.19329712 0.24949570 1.0
Tb Tb1 1 0.80736067 0.19329712 0.24949570 1.0
Tb Tb2 1 0.80668327 0.61336855 0.25010154 1.0
Tb Tb3 1 0.61406355 0.80670288 0.75050430 1.0
Tb Tb4 1 0.19263933 0.80670288 0.75050430 1.0
Tb Tb5 1 0.19331673 0.38663145 0.74989846 1.0
Al Al6 1 0.43823212 0.87646424 0.24891402 1.0
Al Al7 1 0.12257634 0.56149838 0.25036360 1.0
Al Al8 1 0.43892203 0.56149838 0.25036360 1.0
Al Al9 1 0.56176788 0.12353576 0.75108598 1.0
Al Al10 1 0.87742366 0.43850162 0.74963640 1.0
Al Al11 1 0.56107797 0.43850162 0.74963640 1.0
Al Al12 1 0.16128158 0.83652261 0.42391376 1.0
Al Al13 1 0.16232424 0.32464848 0.42339714 1.0
Al Al14 1 0.67524104 0.83652261 0.42391376 1.0
Al Al15 1 0.83871842 0.16347739 0.57608624 1.0
Al Al16 1 0.83767576 0.67535152 0.57660286 1.0
Al Al17 1 0.32475896 0.16347739 0.57608624 1.0
Al Al18 1 0.83757187 0.16240107 0.92334468 1.0
Al Al19 1 0.83749542 0.67499084 0.92376830 1.0
Al Al20 1 0.32483020 0.16240107 0.92334468 1.0
Al Al21 1 0.16242813 0.83759893 0.07665532 1.0
Al Al22 1 0.16250458 0.32500916 0.07623170 1.0
Al Al23 1 0.67516980 0.83759893 0.07665532 1.0
Al Al24 1 0.33244046 0.66488191 0.50891514 1.0
Al Al25 1 0.66755954 0.33511809 0.49108486 1.0
Al Al26 1 0.66669444 0.33338789 0.00895824 1.0
Al Al27 1 0.33330556 0.66661211 0.99104176 1.0
Al Al28 1 0.99988878 0.99977856 0.24999560 1.0
Al Al29 1 0.00011122 0.00022144 0.75000440 1.0
Ir Ir30 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru31 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru32 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru33 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru34 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru35 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru36 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru37 1 0.50000000 0.50000000 0.00000000 1.0
