Tb2Al9Co2Au
High-Entropy Materials HEAMP-ID: mp-3293000 · Space group: C222_1 (#20)
Basic Information
Formula
Tb2Al9Co2Au
MP-ID
mp-3293000
Elements
4
Sites
28
Density
6.4440
g/cm³
Volume
451.22
ų
Cell a
7.4711
Å
Cell b
7.4711
Å
Cell c
9.3074
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.71
°
Space Group
C222_1
Point Group
222
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 |
|---|---|---|---|
| 13.71 | 6.4608 | 67.4 | (1,-1,0,0) |
| 16.65 | 5.3230 | 59.0 | (0,1,-1,1) |
| 16.65 | 5.3230 | 59.0 | (1,0,-1,1) |
| 16.70 | 5.3074 | 25.5 | (1,-1,0,1) |
| 19.07 | 4.6537 | 1.6 | (0,0,0,2) |
| 23.53 | 3.7817 | 33.6 | (1,0,-1,2) |
| 23.56 | 3.7761 | 1.6 | (1,-1,0,2) |
| 23.71 | 3.7519 | 7.5 | (1,1,-2,0) |
| 23.82 | 3.7355 | 9.6 | (1,-2,1,0) |
| 23.82 | 3.7355 | 9.6 | (2,-1,-1,0) |
| 25.60 | 3.4798 | 45.8 | (1,1,-2,1) |
| 25.70 | 3.4667 | 53.6 | (1,-2,1,1) |
| 25.70 | 3.4667 | 53.6 | (2,-1,-1,1) |
| 27.61 | 3.2304 | 22.6 | (2,-2,0,0) |
| 29.15 | 3.0637 | 23.0 | (0,2,-2,1) |
| 29.15 | 3.0637 | 23.0 | (2,0,-2,1) |
| 29.26 | 3.0518 | 13.6 | (2,-2,0,1) |
| 30.61 | 2.9209 | 100.0 | (1,1,-2,2) |
| 30.69 | 2.9131 | 89.5 | (1,-2,1,2) |
| 30.69 | 2.9131 | 89.5 | (2,-1,-1,2) |
| 31.97 | 2.7990 | 16.8 | (0,1,-1,3) |
| 31.97 | 2.7990 | 16.8 | (1,0,-1,3) |
| 32.00 | 2.7967 | 8.2 | (1,-1,0,3) |
| 33.67 | 2.6615 | 17.9 | (0,2,-2,2) |
Energy Properties
Formation Energy/atom
-0.57878
eV/atom
Energy/atom
-14.87129
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.8713
eV/atom
Volume/atom
16.12
ų
c/a Ratio
1.2458
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
1.0285
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5511
J/mol·K
Ω Parameter
0.8192
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.460%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3291
smaller = more stable mixing
VEC
5.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.327
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-3293000
Reference Citation
The crystal structure and related material properties of Tb2Al9Co2Au were obtained from the Materials Project database (MP-ID: mp-3293000, 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_Tb2Al9Co2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47113345
_cell_length_b 7.47113742
_cell_length_c 9.30742357
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.71094974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2Al9Co2Au
_chemical_formula_sum 'Tb4 Al18 Co4 Au2'
_cell_volume 451.22268683
_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 0.99273585 0.66453612 0.25007650 1.0
Tb Tb1 1 0.00726415 0.33546388 0.75007650 1.0
Tb Tb2 1 0.66453398 0.99273700 0.24992401 1.0
Tb Tb3 1 0.33546602 0.00726300 0.74992401 1.0
Al Al4 1 0.11713176 0.11713321 0.24999932 1.0
Al Al5 1 0.88286824 0.88286679 0.74999932 1.0
Al Al6 1 0.33089558 0.32252105 0.54929632 1.0
Al Al7 1 0.66910442 0.67747895 0.04929632 1.0
Al Al8 1 0.32252070 0.33089779 0.95070352 1.0
Al Al9 1 0.67747930 0.66910221 0.45070352 1.0
Al Al10 1 0.34000658 0.54469289 0.23710333 1.0
Al Al11 1 0.65999342 0.45530711 0.73710333 1.0
Al Al12 1 0.54469233 0.34000569 0.26289638 1.0
Al Al13 1 0.45530767 0.65999431 0.76289638 1.0
Al Al14 1 0.01047174 0.33188291 0.07187652 1.0
Al Al15 1 0.98952826 0.66811709 0.57187652 1.0
Al Al16 1 0.33187929 0.01047249 0.42812277 1.0
Al Al17 1 0.66812071 0.98952751 0.92812277 1.0
Al Al18 1 0.01312576 0.67932025 0.92680357 1.0
Al Al19 1 0.98687424 0.32067975 0.42680357 1.0
Al Al20 1 0.67932147 0.01312287 0.57319668 1.0
Al Al21 1 0.32067853 0.98687713 0.07319668 1.0
Co Co22 1 0.00020785 0.99979536 0.99999997 1.0
Co Co23 1 0.99979215 0.00020464 0.49999997 1.0
Co Co24 1 0.32940134 0.67060645 0.00000160 1.0
Co Co25 1 0.67059866 0.32939355 0.50000160 1.0
Au Au26 1 0.67287332 0.32714937 0.99999953 1.0
Au Au27 1 0.32712668 0.67285063 0.49999953 1.0
