Tb5Bi2Ir
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3296313 · Space group: Pnma (#62)
Basic Information
Formula
Tb5Bi2Ir
MP-ID
mp-3296313
Elements
3
Sites
32
Density
10.3131
g/cm³
Volume
904.76
ų
Cell a
8.0630
Å
Cell b
8.9605
Å
Cell c
12.5229
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 |
|---|---|---|---|
| 13.06 | 6.7793 | 1.5 | (1,0,1) |
| 14.14 | 6.2615 | 2.3 | (0,0,2) |
| 14.78 | 5.9937 | 3.7 | (1,1,0) |
| 17.94 | 4.9454 | 1.8 | (1,0,2) |
| 20.51 | 4.3297 | 2.5 | (1,1,2) |
| 22.05 | 4.0315 | 9.2 | (2,0,0) |
| 23.18 | 3.8375 | 2.3 | (2,0,1) |
| 23.81 | 3.7378 | 9.7 | (1,2,1) |
| 24.01 | 3.7070 | 17.2 | (1,0,3) |
| 24.43 | 3.6436 | 3.9 | (0,2,2) |
| 26.85 | 3.3203 | 9.6 | (1,2,2) |
| 28.15 | 3.1704 | 3.4 | (2,1,2) |
| 28.51 | 3.1307 | 5.2 | (0,0,4) |
| 30.63 | 2.9185 | 59.2 | (1,0,4) |
| 30.68 | 2.9145 | 100.0 | (2,2,1) |
| 30.83 | 2.8999 | 19.8 | (2,0,3) |
| 31.32 | 2.8561 | 71.8 | (1,2,3) |
| 31.95 | 2.8008 | 17.0 | (1,3,0) |
| 32.26 | 2.7750 | 6.8 | (1,1,4) |
| 32.76 | 2.7333 | 3.8 | (1,3,1) |
| 33.14 | 2.7032 | 61.6 | (2,2,2) |
| 33.23 | 2.6958 | 2.1 | (0,3,2) |
| 34.12 | 2.6278 | 19.5 | (3,0,1) |
| 34.85 | 2.5744 | 4.1 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.92034
eV/atom
Energy/atom
-41.60735
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.6074
eV/atom
Volume/atom
28.27
ų
c/a Ratio
1.5531
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.2550
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.001390
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
4.5683
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.882%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4773
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
2.452
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-3296313
Reference Citation
The crystal structure and related material properties of Tb5Bi2Ir were obtained from the Materials Project database (MP-ID: mp-3296313, 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_Tb5Bi2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.06300466
_cell_length_b 8.96050737
_cell_length_c 12.52293693
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5Bi2Ir
_chemical_formula_sum 'Tb20 Bi8 Ir4'
_cell_volume 904.76481987
_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 0.84090668 0.75000000 0.79491469 1.0
Tb Tb1 1 0.15909332 0.25000000 0.20508531 1.0
Tb Tb2 1 0.34090668 0.25000000 0.70508531 1.0
Tb Tb3 1 0.65909332 0.75000000 0.29491469 1.0
Tb Tb4 1 0.37698460 0.75000000 0.69483036 1.0
Tb Tb5 1 0.62301540 0.25000000 0.30516964 1.0
Tb Tb6 1 0.87698460 0.25000000 0.80516964 1.0
Tb Tb7 1 0.12301540 0.75000000 0.19483036 1.0
Tb Tb8 1 0.94515707 0.75000000 0.50138754 1.0
Tb Tb9 1 0.05484293 0.25000000 0.49861246 1.0
Tb Tb10 1 0.44515707 0.25000000 0.99861246 1.0
Tb Tb11 1 0.55484293 0.75000000 0.00138754 1.0
Tb Tb12 1 0.67602993 0.04261627 0.56504743 1.0
Tb Tb13 1 0.32397007 0.95738373 0.43495257 1.0
Tb Tb14 1 0.17602993 0.95738373 0.93495257 1.0
Tb Tb15 1 0.32397007 0.54261627 0.43495257 1.0
Tb Tb16 1 0.82397007 0.04261627 0.06504743 1.0
Tb Tb17 1 0.67602993 0.45738373 0.56504743 1.0
Tb Tb18 1 0.82397007 0.45738373 0.06504743 1.0
Tb Tb19 1 0.17602993 0.54261627 0.93495257 1.0
Bi Bi20 1 0.56811659 0.49023499 0.82738638 1.0
Bi Bi21 1 0.43188341 0.50976501 0.17261362 1.0
Bi Bi22 1 0.06811659 0.50976501 0.67261362 1.0
Bi Bi23 1 0.43188341 0.99023499 0.17261362 1.0
Bi Bi24 1 0.93188341 0.49023499 0.32738638 1.0
Bi Bi25 1 0.56811659 0.00976501 0.82738638 1.0
Bi Bi26 1 0.93188341 0.00976501 0.32738638 1.0
Bi Bi27 1 0.06811659 0.99023499 0.67261362 1.0
Ir Ir28 1 0.57146045 0.75000000 0.51041580 1.0
Ir Ir29 1 0.42853955 0.25000000 0.48958420 1.0
Ir Ir30 1 0.07146045 0.25000000 0.98958420 1.0
Ir Ir31 1 0.92853955 0.75000000 0.01041580 1.0
