Tb3Zn2B4Rh9
High-Entropy Materials HEAMP-ID: mp-3294066 · Space group: P6/mmm (#191)
Basic Information
Formula
Tb3Zn2B4Rh9
MP-ID
mp-3294066
Elements
4
Sites
18
Density
10.1349
g/cm³
Volume
258.38
ų
Cell a
5.4630
Å
Cell b
5.4630
Å
Cell c
9.9970
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.85 | 9.9970 | 3.4 | (0,0,0,1) |
| 17.74 | 4.9985 | 2.6 | (0,0,0,2) |
| 18.76 | 4.7311 | 1.0 | (1,0,-1,0) |
| 18.76 | 4.7311 | 1.0 | (0,1,-1,0) |
| 18.76 | 4.7311 | 1.0 | (1,-1,0,0) |
| 26.75 | 3.3323 | 2.5 | (0,0,0,3) |
| 32.79 | 2.7315 | 9.2 | (1,1,-2,0) |
| 32.79 | 2.7315 | 9.2 | (2,-1,-1,0) |
| 32.79 | 2.7315 | 9.2 | (1,-2,1,0) |
| 32.88 | 2.7244 | 34.2 | (1,0,-1,-3) |
| 32.88 | 2.7244 | 34.2 | (1,-1,0,-3) |
| 32.88 | 2.7244 | 34.2 | (0,1,-1,3) |
| 32.88 | 2.7244 | 34.2 | (0,1,-1,-3) |
| 32.88 | 2.7244 | 34.2 | (1,0,-1,3) |
| 32.88 | 2.7244 | 34.2 | (1,-1,0,3) |
| 34.02 | 2.6349 | 2.1 | (1,1,-2,-1) |
| 34.02 | 2.6349 | 2.1 | (1,1,-2,1) |
| 34.03 | 2.6349 | 2.1 | (2,-1,-1,-1) |
| 34.03 | 2.6349 | 2.1 | (1,-2,1,-1) |
| 34.03 | 2.6349 | 2.1 | (2,-1,-1,1) |
| 34.03 | 2.6349 | 2.1 | (1,-2,1,1) |
| 35.93 | 2.4992 | 32.4 | (0,0,0,4) |
| 37.52 | 2.3970 | 3.0 | (1,1,-2,-2) |
| 37.52 | 2.3969 | 3.0 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
-0.80220
eV/atom
Energy/atom
-20.69731
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6973
eV/atom
Volume/atom
14.35
ų
c/a Ratio
1.8300
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
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
Rh · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.222
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2236
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1728
J/mol·K
Ω Parameter
2.2984
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.213%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4319
smaller = more stable mixing
VEC
8.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.803
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8826
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294066
Reference Citation
The crystal structure and related material properties of Tb3Zn2B4Rh9 were obtained from the Materials Project database (MP-ID: mp-3294066, 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_Tb3Zn2B4Rh9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46296997
_cell_length_b 5.46296408
_cell_length_c 9.99694514
_cell_angle_alpha 89.99986806
_cell_angle_beta 90.00018647
_cell_angle_gamma 119.99979341
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Zn2B4Rh9
_chemical_formula_sum 'Tb3 Zn2 B4 Rh9'
_cell_volume 258.37827978
_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 0.99998925 0.00000007 0.00002540 1.0
Tb Tb1 1 0.99999474 0.99999986 0.33912810 1.0
Tb Tb2 1 0.99999732 0.99999967 0.66087818 1.0
Zn Zn3 1 0.33333000 0.66666466 0.99999534 1.0
Zn Zn4 1 0.66665346 0.33333535 0.99999838 1.0
B B5 1 0.33332586 0.66666557 0.34626823 1.0
B B6 1 0.66666166 0.33333467 0.34626853 1.0
B B7 1 0.66666353 0.33333371 0.65372389 1.0
B B8 1 0.33332601 0.66666594 0.65372345 1.0
Rh Rh9 1 0.49999653 0.99999941 0.49998468 1.0
Rh Rh10 1 0.49999568 0.50000037 0.49998473 1.0
Rh Rh11 1 0.99999673 0.50000031 0.49998466 1.0
Rh Rh12 1 0.49999515 0.99999953 0.20739686 1.0
Rh Rh13 1 0.49999296 0.49999970 0.20739968 1.0
Rh Rh14 1 0.99999450 0.50000096 0.20739745 1.0
Rh Rh15 1 0.49999806 0.00000031 0.79261673 1.0
Rh Rh16 1 0.49999545 0.49999911 0.79261290 1.0
Rh Rh17 1 0.99999512 0.49999981 0.79261582 1.0
