Tb2Al9Ru2Au
High-Entropy Materials HEAMP-ID: mp-3292787 · Space group: Cmcm (#63)
Basic Information
Formula
Tb2Al9Ru2Au
MP-ID
mp-3292787
Elements
4
Sites
28
Density
6.7225
g/cm³
Volume
474.16
ų
Cell a
7.5635
Å
Cell b
7.5635
Å
Cell c
9.4864
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.11
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.40 | 6.6084 | 34.0 | (1,0,-1,0) |
| 16.35 | 5.4224 | 18.4 | (1,0,-1,1) |
| 18.71 | 4.7432 | 4.9 | (0,0,0,2) |
| 23.19 | 3.8357 | 14.0 | (1,-1,0,2) |
| 23.21 | 3.8328 | 10.0 | (1,1,-2,0) |
| 23.53 | 3.7813 | 16.2 | (2,-1,-1,0) |
| 25.06 | 3.5537 | 19.3 | (1,1,-2,1) |
| 25.36 | 3.5125 | 32.7 | (2,-1,-1,1) |
| 26.98 | 3.3042 | 7.0 | (2,0,-2,0) |
| 27.36 | 3.2602 | 1.2 | (2,-2,0,0) |
| 28.61 | 3.1204 | 4.4 | (2,0,-2,1) |
| 28.61 | 3.1204 | 4.4 | (0,2,-2,1) |
| 29.97 | 2.9812 | 45.5 | (1,1,-2,2) |
| 30.23 | 2.9567 | 100.0 | (2,-1,-1,2) |
| 31.36 | 2.8524 | 5.5 | (1,0,-1,3) |
| 33.35 | 2.6868 | 23.1 | (2,-2,0,2) |
| 35.81 | 2.5075 | 1.7 | (2,1,-3,0) |
| 36.17 | 2.4833 | 1.9 | (3,-1,-2,0) |
| 36.17 | 2.4833 | 1.9 | (1,-3,2,0) |
| 36.39 | 2.4692 | 4.4 | (3,-2,-1,0) |
| 36.85 | 2.4392 | 22.4 | (1,1,-2,3) |
| 37.06 | 2.4257 | 21.4 | (2,-1,-1,3) |
| 37.06 | 2.4257 | 21.4 | (1,-2,1,3) |
| 37.43 | 2.4024 | 7.0 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.71303
eV/atom
Energy/atom
-16.74702
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.7470
eV/atom
Volume/atom
16.93
ų
c/a Ratio
1.2542
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0054
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
1.0285
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5511
J/mol·K
Ω Parameter
1.1749
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.274%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3776
smaller = more stable mixing
VEC
5.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.467
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7419
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292787
Reference Citation
The crystal structure and related material properties of Tb2Al9Ru2Au were obtained from the Materials Project database (MP-ID: mp-3292787, 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_Tb2Al9Ru2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56348987
_cell_length_b 7.56348910
_cell_length_c 9.48642533
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.10521059
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al9Ru2Au
_chemical_formula_sum 'Tb4 Al18 Ru4 Au2'
_cell_volume 474.15819051
_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
Tb Tb0 1 0.99900811 0.67958775 0.25000000 1.0
Tb Tb1 1 0.00099189 0.32041225 0.75000000 1.0
Tb Tb2 1 0.67958775 0.99900811 0.25000000 1.0
Tb Tb3 1 0.32041225 0.00099189 0.75000000 1.0
Al Al4 1 0.14680292 0.14680292 0.25000000 1.0
Al Al5 1 0.85319708 0.85319708 0.75000000 1.0
Al Al6 1 0.00459310 0.34843965 0.07629559 1.0
Al Al7 1 0.99540690 0.65156035 0.92370441 1.0
Al Al8 1 0.99540690 0.65156035 0.57629559 1.0
Al Al9 1 0.34843965 0.00459310 0.42370441 1.0
Al Al10 1 0.00459310 0.34843965 0.42370441 1.0
Al Al11 1 0.65156035 0.99540690 0.57629559 1.0
Al Al12 1 0.65156035 0.99540690 0.92370441 1.0
Al Al13 1 0.34843965 0.00459310 0.07629559 1.0
Al Al14 1 0.34348156 0.34348156 0.54904176 1.0
Al Al15 1 0.65651844 0.65651844 0.45095824 1.0
Al Al16 1 0.65651844 0.65651844 0.04904176 1.0
Al Al17 1 0.34348156 0.34348156 0.95095824 1.0
Al Al18 1 0.33990598 0.55708893 0.25000000 1.0
Al Al19 1 0.66009402 0.44291107 0.75000000 1.0
Al Al20 1 0.55708893 0.33990598 0.25000000 1.0
Al Al21 1 0.44291107 0.66009402 0.75000000 1.0
Ru Ru22 1 0.67271176 0.32728824 0.00000000 1.0
Ru Ru23 1 0.32728824 0.67271176 0.00000000 1.0
Ru Ru24 1 0.32728824 0.67271176 0.50000000 1.0
Ru Ru25 1 0.67271176 0.32728824 0.50000000 1.0
Au Au26 1 0.00000000 0.00000000 0.00000000 1.0
Au Au27 1 0.00000000 0.00000000 0.50000000 1.0
