Tb8Hf2IrRh5
High-Entropy Materials HEAMP-ID: mp-3293340 · Space group: Pc (#7)
Basic Information
Formula
Tb8Hf2IrRh5
MP-ID
mp-3293340
Elements
4
Sites
32
Density
10.6433
g/cm³
Volume
728.64
ų
Cell a
10.8227
Å
Cell b
10.8246
Å
Cell c
6.2196
Å
α Angle
90.00
°
β Angle
90.14
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 | 10.8246 | 3.2 | (0,1,0) |
| 8.17 | 10.8227 | 8.3 | (1,0,0) |
| 11.56 | 7.6535 | 10.1 | (1,1,0) |
| 16.38 | 5.4123 | 10.4 | (0,2,0) |
| 16.38 | 5.4114 | 12.4 | (2,0,0) |
| 16.44 | 5.3928 | 2.4 | (0,1,1) |
| 18.33 | 4.8402 | 1.3 | (2,1,0) |
| 18.37 | 4.8309 | 2.1 | (1,1,-1) |
| 18.40 | 4.8227 | 1.9 | (1,1,1) |
| 21.77 | 4.0829 | 1.9 | (0,2,1) |
| 23.24 | 3.8268 | 1.1 | (2,2,0) |
| 23.26 | 3.8239 | 3.9 | (2,1,-1) |
| 23.27 | 3.8221 | 4.1 | (1,2,-1) |
| 23.30 | 3.8181 | 4.1 | (1,2,1) |
| 23.31 | 3.8158 | 3.3 | (2,1,1) |
| 26.03 | 3.4230 | 8.8 | (1,3,0) |
| 26.04 | 3.4225 | 8.5 | (3,1,0) |
| 29.77 | 3.0014 | 45.2 | (3,1,-1) |
| 29.78 | 2.9998 | 50.4 | (1,3,-1) |
| 29.80 | 2.9979 | 56.3 | (1,3,1) |
| 29.83 | 2.9956 | 62.0 | (3,1,1) |
| 29.87 | 2.9908 | 19.6 | (1,0,-2) |
| 29.89 | 2.9889 | 30.3 | (0,1,2) |
| 29.91 | 2.9869 | 11.3 | (1,0,2) |
Energy Properties
Formation Energy/atom
-0.82051
eV/atom
Energy/atom
-32.89268
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.8927
eV/atom
Volume/atom
22.77
ų
c/a Ratio
0.5747
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0139
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
1.1433
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5052
J/mol·K
Ω Parameter
2.0431
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.941%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5494
smaller = more stable mixing
VEC
8.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.295
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8247
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293340
Reference Citation
The crystal structure and related material properties of Tb8Hf2IrRh5 were obtained from the Materials Project database (MP-ID: mp-3293340, 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_Tb8Hf2IrRh5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.82273971
_cell_length_b 10.82463372
_cell_length_c 6.21960596
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14002826
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb8Hf2IrRh5
_chemical_formula_sum 'Tb16 Hf4 Ir2 Rh10'
_cell_volume 728.63830390
_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 0.28814736 0.08806676 0.37929186 1.0
Tb Tb1 1 0.28814736 0.91193324 0.87929186 1.0
Tb Tb2 1 0.71231431 0.08576853 0.88055213 1.0
Tb Tb3 1 0.71231431 0.91423147 0.38055213 1.0
Tb Tb4 1 0.58467283 0.78676426 0.88140926 1.0
Tb Tb5 1 0.58467283 0.21323574 0.38140926 1.0
Tb Tb6 1 0.41360833 0.78747960 0.37948330 1.0
Tb Tb7 1 0.41360833 0.21252040 0.87948330 1.0
Tb Tb8 1 0.21309659 0.41543500 0.61929716 1.0
Tb Tb9 1 0.21309659 0.58456500 0.11929716 1.0
Tb Tb10 1 0.78747438 0.41346185 0.11995312 1.0
Tb Tb11 1 0.78747438 0.58653815 0.61995312 1.0
Tb Tb12 1 0.91399860 0.71259579 0.12030197 1.0
Tb Tb13 1 0.91399860 0.28740421 0.62030197 1.0
Tb Tb14 1 0.08809309 0.71164610 0.62018351 1.0
Tb Tb15 1 0.08809309 0.28835390 0.12018351 1.0
Hf Hf16 1 0.00038247 0.99991581 0.50003759 1.0
Hf Hf17 1 0.00038247 0.00008419 0.00003759 1.0
Hf Hf18 1 0.49913941 0.49952546 0.99976479 1.0
Hf Hf19 1 0.49913941 0.50047454 0.49976479 1.0
Ir Ir20 1 0.35788999 0.35663533 0.24979572 1.0
Ir Ir21 1 0.35788999 0.64336467 0.74979572 1.0
Rh Rh22 1 0.85853822 0.14135215 0.25007338 1.0
Rh Rh23 1 0.85853822 0.85864785 0.75007338 1.0
Rh Rh24 1 0.14104340 0.14125481 0.74988468 1.0
Rh Rh25 1 0.14104340 0.85874519 0.24988468 1.0
Rh Rh26 1 0.64300382 0.35874386 0.75003411 1.0
Rh Rh27 1 0.64300382 0.64125614 0.25003411 1.0
Rh Rh28 1 0.50042915 0.99961566 0.12292268 1.0
Rh Rh29 1 0.50042915 0.00038434 0.62292268 1.0
Rh Rh30 1 0.99816904 0.49994635 0.87701575 1.0
Rh Rh31 1 0.99816904 0.50005365 0.37701575 1.0
