Tb16Hf4Ir11Rh
High-Entropy Materials HEAMP-ID: mp-3292934 · Space group: P4 (#75)
Basic Information
Formula
Tb16Hf4Ir11Rh
MP-ID
mp-3292934
Elements
4
Sites
32
Density
12.4277
g/cm³
Volume
731.42
ų
Cell a
10.8157
Å
Cell b
10.8157
Å
Cell c
6.2526
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 8.17 | 10.8157 | 1.3 | (1,0,0) |
| 11.57 | 7.6479 | 1.3 | (1,1,0) |
| 16.39 | 5.4078 | 14.7 | (2,0,0) |
| 23.25 | 3.8258 | 34.4 | (2,1,1) |
| 23.26 | 3.8239 | 3.4 | (2,2,0) |
| 28.55 | 3.1263 | 2.8 | (0,0,2) |
| 29.75 | 3.0033 | 12.3 | (1,0,2) |
| 29.77 | 3.0006 | 76.6 | (3,1,1) |
| 33.10 | 2.7066 | 18.1 | (2,0,2) |
| 33.12 | 2.7046 | 100.0 | (3,2,1) |
| 34.15 | 2.6256 | 75.7 | (2,1,2) |
| 35.20 | 2.5493 | 10.4 | (3,3,0) |
| 37.15 | 2.4204 | 4.5 | (2,2,2) |
| 37.17 | 2.4189 | 64.4 | (4,1,1) |
| 37.18 | 2.4185 | 93.7 | (4,2,0) |
| 38.10 | 2.3619 | 31.2 | (3,0,2) |
| 39.03 | 2.3076 | 61.0 | (3,1,2) |
| 39.97 | 2.2556 | 23.2 | (4,2,1) |
| 41.73 | 2.1645 | 20.0 | (3,2,2) |
| 42.62 | 2.1211 | 8.4 | (5,1,0) |
| 44.29 | 2.0451 | 36.5 | (4,0,2) |
| 44.31 | 2.0443 | 3.5 | (5,0,1) |
| 45.93 | 1.9757 | 2.0 | (3,3,2) |
| 47.50 | 1.9141 | 42.1 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.92502
eV/atom
Energy/atom
-40.93494
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.9349
eV/atom
Volume/atom
22.86
ų
c/a Ratio
0.5781
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0299
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
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
1.0819
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9947
J/mol·K
Ω Parameter
1.8889
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.456%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5204
smaller = more stable mixing
VEC
8.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.186
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7804
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292934
Reference Citation
The crystal structure and related material properties of Tb16Hf4Ir11Rh were obtained from the Materials Project database (MP-ID: mp-3292934, 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_Tb16Hf4Ir11Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.81568970
_cell_length_b 10.81568970
_cell_length_c 6.25258384
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb16Hf4Ir11Rh
_chemical_formula_sum 'Tb16 Hf4 Ir11 Rh1'
_cell_volume 731.42190315
_cell_formula_units_Z 1
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 0.28842933 0.08554201 0.38121222 1.0
Tb Tb1 1 0.28770297 0.91367734 0.87908698 1.0
Tb Tb2 1 0.71229703 0.08632266 0.87908698 1.0
Tb Tb3 1 0.71157067 0.91445799 0.38121222 1.0
Tb Tb4 1 0.58632266 0.78770297 0.87908698 1.0
Tb Tb5 1 0.58554201 0.21157067 0.38121222 1.0
Tb Tb6 1 0.41445799 0.78842933 0.38121222 1.0
Tb Tb7 1 0.41367734 0.21229703 0.87908698 1.0
Tb Tb8 1 0.21152601 0.41456806 0.61963367 1.0
Tb Tb9 1 0.21150136 0.58672123 0.11993241 1.0
Tb Tb10 1 0.78849864 0.41327877 0.11993241 1.0
Tb Tb11 1 0.78847399 0.58543194 0.61963367 1.0
Tb Tb12 1 0.91327877 0.71150136 0.11993241 1.0
Tb Tb13 1 0.91456806 0.28847399 0.61963367 1.0
Tb Tb14 1 0.08543194 0.71152601 0.61963367 1.0
Tb Tb15 1 0.08672123 0.28849864 0.11993241 1.0
Hf Hf16 1 0.00000000 0.00000000 0.50018309 1.0
Hf Hf17 1 0.00000000 0.00000000 0.00011982 1.0
Hf Hf18 1 0.50000000 0.50000000 0.00011982 1.0
Hf Hf19 1 0.50000000 0.50000000 0.50018309 1.0
Ir Ir20 1 0.85780986 0.14123993 0.24977738 1.0
Ir Ir21 1 0.85810644 0.85863206 0.74998109 1.0
Ir Ir22 1 0.14189356 0.14136794 0.74998109 1.0
Ir Ir23 1 0.14219014 0.85876007 0.24977738 1.0
Ir Ir24 1 0.64136794 0.35810644 0.74998109 1.0
Ir Ir25 1 0.64123993 0.64219014 0.24977738 1.0
Ir Ir26 1 0.35876007 0.35780986 0.24977738 1.0
Ir Ir27 1 0.35863206 0.64189356 0.74998109 1.0
Ir Ir28 1 0.50000000 0.00000000 0.62691926 1.0
Ir Ir29 1 0.00000000 0.50000000 0.87599347 1.0
Ir Ir30 1 0.00000000 0.50000000 0.37482207 1.0
Rh Rh31 1 0.50000000 0.00000000 0.12316540 1.0
