Tb16Tm4Ir11Rh
High-Entropy Materials HEAMP-ID: mp-3295524 · Space group: P4 (#75)
Basic Information
Formula
Tb16Tm4Ir11Rh
MP-ID
mp-3295524
Elements
4
Sites
32
Density
12.0907
g/cm³
Volume
746.56
ų
Cell a
10.8339
Å
Cell b
10.8339
Å
Cell c
6.3606
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 |
|---|---|---|---|
| 8.16 | 10.8339 | 1.3 | (1,0,0) |
| 16.36 | 5.4169 | 5.4 | (2,0,0) |
| 23.08 | 3.8542 | 39.4 | (2,1,1) |
| 23.22 | 3.8303 | 5.9 | (2,2,0) |
| 28.06 | 3.1803 | 2.8 | (0,0,2) |
| 29.27 | 3.0515 | 13.2 | (1,0,2) |
| 29.62 | 3.0163 | 79.8 | (3,1,1) |
| 32.65 | 2.7426 | 23.5 | (2,0,2) |
| 32.97 | 2.7169 | 70.8 | (3,2,1) |
| 33.71 | 2.6587 | 77.1 | (2,1,2) |
| 35.14 | 2.5536 | 12.6 | (3,3,0) |
| 36.73 | 2.4468 | 2.3 | (2,2,2) |
| 37.02 | 2.4285 | 90.6 | (4,1,1) |
| 37.11 | 2.4225 | 100.0 | (4,2,0) |
| 37.69 | 2.3867 | 35.7 | (3,0,2) |
| 38.63 | 2.3308 | 64.5 | (3,1,2) |
| 39.82 | 2.2639 | 26.5 | (4,2,1) |
| 41.34 | 2.1841 | 19.7 | (3,2,2) |
| 42.55 | 2.1247 | 4.6 | (5,1,0) |
| 43.91 | 2.0620 | 29.4 | (4,0,2) |
| 44.16 | 2.0510 | 4.3 | (4,3,1) |
| 44.74 | 2.0257 | 1.4 | (4,1,2) |
| 45.56 | 1.9912 | 4.1 | (3,3,2) |
| 46.77 | 1.9424 | 46.2 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.91857
eV/atom
Energy/atom
-39.67470
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.6747
eV/atom
Volume/atom
23.33
ų
c/a Ratio
0.5871
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0092
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.830%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5236
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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-3295524
Reference Citation
The crystal structure and related material properties of Tb16Tm4Ir11Rh were obtained from the Materials Project database (MP-ID: mp-3295524, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Tb16Tm4Ir11Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.83384789
_cell_length_b 10.83384789
_cell_length_c 6.36060083
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb16Tm4Ir11Rh
_chemical_formula_sum 'Tb16 Tm4 Ir11 Rh1'
_cell_volume 746.55809404
_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 0.29052785 0.08731620 0.38385612 1.0
Tb Tb1 1 0.28988661 0.91235891 0.88144141 1.0
Tb Tb2 1 0.71011339 0.08764109 0.88144141 1.0
Tb Tb3 1 0.70947215 0.91268380 0.38385612 1.0
Tb Tb4 1 0.58764109 0.78988661 0.88144141 1.0
Tb Tb5 1 0.58731620 0.20947215 0.38385612 1.0
Tb Tb6 1 0.41268380 0.79052785 0.38385612 1.0
Tb Tb7 1 0.41235891 0.21011339 0.88144141 1.0
Tb Tb8 1 0.20942432 0.41271165 0.61702674 1.0
Tb Tb9 1 0.20949354 0.58807923 0.11733442 1.0
Tb Tb10 1 0.79050646 0.41192077 0.11733442 1.0
Tb Tb11 1 0.79057568 0.58728835 0.61702674 1.0
Tb Tb12 1 0.91192077 0.70949354 0.11733442 1.0
Tb Tb13 1 0.91271165 0.29057568 0.61702674 1.0
Tb Tb14 1 0.08728835 0.70942432 0.61702674 1.0
Tb Tb15 1 0.08807923 0.29050646 0.11733442 1.0
Tm Tm16 1 0.00000000 0.00000000 0.50008611 1.0
Tm Tm17 1 0.00000000 0.00000000 0.00048031 1.0
Tm Tm18 1 0.50000000 0.50000000 0.00048031 1.0
Tm Tm19 1 0.50000000 0.50000000 0.50008611 1.0
Ir Ir20 1 0.84760086 0.15067678 0.25003312 1.0
Ir Ir21 1 0.84850162 0.84863220 0.74973325 1.0
Ir Ir22 1 0.15149838 0.15136780 0.74973325 1.0
Ir Ir23 1 0.15239914 0.84932322 0.25003312 1.0
Ir Ir24 1 0.65136780 0.34850162 0.74973325 1.0
Ir Ir25 1 0.65067678 0.65239914 0.25003312 1.0
Ir Ir26 1 0.34932322 0.34760086 0.25003312 1.0
Ir Ir27 1 0.34863220 0.65149838 0.74973325 1.0
Ir Ir28 1 0.50000000 0.00000000 0.62856657 1.0
Ir Ir29 1 0.00000000 0.50000000 0.87361512 1.0
Ir Ir30 1 0.00000000 0.50000000 0.37246092 1.0
Rh Rh31 1 0.50000000 0.00000000 0.12652633 1.0
