Tb5AlZnRu3
High-Entropy Materials HEAMP-ID: mp-3296543 · Space group: C2 (#5)
Basic Information
Formula
Tb5AlZnRu3
MP-ID
mp-3296543
Elements
4
Sites
20
Density
9.0124
g/cm³
Volume
438.60
ų
Cell a
8.3216
Å
Cell b
8.3216
Å
Cell c
8.2590
Å
α Angle
109.55
°
β Angle
109.48
°
γ Angle
109.70
°
Space Group
C2
Point Group
2
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 |
|---|---|---|---|
| 13.01 | 6.8040 | 8.3 | (1,-1,0) |
| 13.07 | 6.7719 | 15.2 | (0,1,-1) |
| 13.08 | 6.7691 | 9.7 | (0,1,0) |
| 13.16 | 6.7272 | 2.1 | (0,0,1) |
| 18.52 | 4.7912 | 5.8 | (1,1,-1) |
| 18.54 | 4.7857 | 5.6 | (1,-1,1) |
| 18.56 | 4.7818 | 5.5 | (1,-1,-1) |
| 22.67 | 3.9226 | 4.7 | (1,-2,1) |
| 22.70 | 3.9174 | 5.5 | (2,0,-1) |
| 22.79 | 3.9026 | 2.7 | (1,1,0) |
| 22.84 | 3.8930 | 3.7 | (0,1,-2) |
| 22.85 | 3.8914 | 4.6 | (0,1,1) |
| 22.85 | 3.8914 | 4.6 | (1,0,-2) |
| 26.20 | 3.4020 | 10.2 | (2,-2,0) |
| 26.32 | 3.3860 | 25.2 | (0,2,-2) |
| 26.33 | 3.3846 | 24.2 | (0,2,0) |
| 26.50 | 3.3636 | 14.5 | (0,0,2) |
| 29.41 | 3.0369 | 5.9 | (2,-2,1) |
| 29.43 | 3.0348 | 37.5 | (2,-2,-1) |
| 29.48 | 3.0299 | 13.9 | (1,2,-2) |
| 29.48 | 3.0296 | 84.9 | (1,2,-1) |
| 29.51 | 3.0271 | 85.3 | (1,-2,2) |
| 29.53 | 3.0249 | 13.7 | (1,-2,-1) |
| 29.62 | 3.0163 | 7.6 | (1,-1,2) |
Energy Properties
Formation Energy/atom
-0.48219
eV/atom
Energy/atom
-25.28704
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.2870
eV/atom
Volume/atom
21.93
ų
c/a Ratio
0.9925
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
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
Tb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1683
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7131
J/mol·K
Ω Parameter
11.6874
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.719%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4787
smaller = more stable mixing
VEC
8.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.462
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8427
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296543
Reference Citation
The crystal structure and related material properties of Tb5AlZnRu3 were obtained from the Materials Project database (MP-ID: mp-3296543, 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_Tb5AlZnRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.32162829
_cell_length_b 8.32162905
_cell_length_c 8.25897052
_cell_angle_alpha 109.54585101
_cell_angle_beta 109.47855071
_cell_angle_gamma 109.69510340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5AlZnRu3
_chemical_formula_sum 'Tb10 Al2 Zn2 Ru6'
_cell_volume 438.60070707
_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 0.25406193 0.68272575 0.43602327 1.0
Tb Tb1 1 0.74670149 0.81803767 0.06397673 1.0
Tb Tb2 1 0.43237801 0.25156536 0.68343041 1.0
Tb Tb3 1 0.68103186 0.43103186 0.25000000 1.0
Tb Tb4 1 0.06813495 0.74894760 0.81656959 1.0
Tb Tb5 1 0.81693331 0.06693331 0.75000000 1.0
Tb Tb6 1 0.21930036 0.22057927 0.21979511 1.0
Tb Tb7 1 0.50078316 0.99950525 0.28020489 1.0
Tb Tb8 1 0.28190643 0.49928871 0.99888819 1.0
Tb Tb9 1 0.00040153 0.28301825 0.50111181 1.0
Al Al10 1 0.91203745 0.50199968 0.00293905 1.0
Al Al11 1 0.99905964 0.90909740 0.49706095 1.0
Zn Zn12 1 0.58792193 0.58569304 0.58629656 1.0
Zn Zn13 1 0.49939448 0.00162437 0.91370344 1.0
Ru Ru14 1 0.24314574 0.12162573 0.86954387 1.0
Ru Ru15 1 0.75208086 0.37360187 0.63045613 1.0
Ru Ru16 1 0.87954306 0.25702098 0.12633817 1.0
Ru Ru17 1 0.12239003 0.87238903 0.25000000 1.0
Ru Ru18 1 0.63068280 0.75320589 0.37366183 1.0
Ru Ru19 1 0.37211098 0.62211098 0.75000000 1.0
