Tb5Bi2Ru
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294300 · Space group: Pnma (#62)
Basic Information
Formula
Tb5Bi2Ru
MP-ID
mp-3294300
Elements
3
Sites
32
Density
9.6788
g/cm³
Volume
901.51
ų
Cell a
8.0410
Å
Cell b
8.9877
Å
Cell c
12.4741
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.78 | 5.9927 | 1.2 | (1,1,0) |
| 18.00 | 4.9283 | 2.5 | (1,0,2) |
| 19.76 | 4.4939 | 2.0 | (0,2,0) |
| 22.11 | 4.0205 | 6.3 | (2,0,0) |
| 23.24 | 3.8266 | 2.1 | (2,0,1) |
| 23.78 | 3.7421 | 2.2 | (1,2,1) |
| 24.10 | 3.6935 | 7.9 | (1,0,3) |
| 25.30 | 3.5208 | 2.3 | (2,1,1) |
| 26.85 | 3.3206 | 10.1 | (1,2,2) |
| 28.21 | 3.1631 | 2.7 | (2,1,2) |
| 28.62 | 3.1185 | 1.8 | (0,0,4) |
| 30.69 | 2.9135 | 100.0 | (2,2,1) |
| 30.75 | 2.9075 | 54.8 | (1,0,4) |
| 30.94 | 2.8903 | 16.4 | (2,0,3) |
| 31.35 | 2.8534 | 90.7 | (1,2,3) |
| 31.88 | 2.8074 | 11.5 | (1,3,0) |
| 32.36 | 2.7664 | 4.1 | (1,1,4) |
| 32.70 | 2.7389 | 2.6 | (1,3,1) |
| 33.17 | 2.7008 | 46.7 | (2,2,2) |
| 33.17 | 2.7005 | 1.7 | (0,3,2) |
| 34.22 | 2.6205 | 19.9 | (3,0,1) |
| 34.93 | 2.5685 | 1.5 | (3,1,0) |
| 35.02 | 2.5621 | 21.3 | (0,2,4) |
| 35.05 | 2.5600 | 5.1 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.74989
eV/atom
Energy/atom
-38.07005
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.0701
eV/atom
Volume/atom
28.17
ų
c/a Ratio
1.5513
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.2301
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
3.3444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.245%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4773
smaller = more stable mixing
VEC
7.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.313
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
Tb-rich Multi-Component
Matrix Element
Tb · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294300
Reference Citation
The crystal structure and related material properties of Tb5Bi2Ru were obtained from the Materials Project database (MP-ID: mp-3294300, 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_Tb5Bi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04096461
_cell_length_b 8.98772948
_cell_length_c 12.47413186
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Bi2Ru
_chemical_formula_sum 'Tb20 Bi8 Ru4'
_cell_volume 901.50569284
_cell_formula_units_Z 4
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 0.84442699 0.75000000 0.79636729 1.0
Tb Tb1 1 0.15557301 0.25000000 0.20363271 1.0
Tb Tb2 1 0.34442699 0.25000000 0.70363271 1.0
Tb Tb3 1 0.65557301 0.75000000 0.29636729 1.0
Tb Tb4 1 0.38007173 0.75000000 0.69125491 1.0
Tb Tb5 1 0.61992827 0.25000000 0.30874509 1.0
Tb Tb6 1 0.88007173 0.25000000 0.80874509 1.0
Tb Tb7 1 0.11992827 0.75000000 0.19125491 1.0
Tb Tb8 1 0.94852787 0.75000000 0.50309979 1.0
Tb Tb9 1 0.05147213 0.25000000 0.49690021 1.0
Tb Tb10 1 0.44852787 0.25000000 0.99690021 1.0
Tb Tb11 1 0.55147213 0.75000000 0.00309979 1.0
Tb Tb12 1 0.67558547 0.03800869 0.56490558 1.0
Tb Tb13 1 0.32441453 0.96199131 0.43509442 1.0
Tb Tb14 1 0.17558547 0.96199131 0.93509442 1.0
Tb Tb15 1 0.32441453 0.53800869 0.43509442 1.0
Tb Tb16 1 0.82441453 0.03800869 0.06490558 1.0
Tb Tb17 1 0.67558547 0.46199131 0.56490558 1.0
Tb Tb18 1 0.82441453 0.46199131 0.06490558 1.0
Tb Tb19 1 0.17558547 0.53800869 0.93509442 1.0
Bi Bi20 1 0.57011264 0.49167514 0.82788475 1.0
Bi Bi21 1 0.42988736 0.50832486 0.17211525 1.0
Bi Bi22 1 0.07011264 0.50832486 0.67211525 1.0
Bi Bi23 1 0.42988736 0.99167514 0.17211525 1.0
Bi Bi24 1 0.92988736 0.49167514 0.32788475 1.0
Bi Bi25 1 0.57011264 0.00832486 0.82788475 1.0
Bi Bi26 1 0.92988736 0.00832486 0.32788475 1.0
Bi Bi27 1 0.07011264 0.99167514 0.67211525 1.0
Ru Ru28 1 0.56909728 0.75000000 0.50920108 1.0
Ru Ru29 1 0.43090272 0.25000000 0.49079892 1.0
Ru Ru30 1 0.06909728 0.25000000 0.99079892 1.0
Ru Ru31 1 0.93090272 0.75000000 0.00920108 1.0
