Th4Al24Pd5Rh4
High-Entropy Materials HEAMP-ID: mp-3293136 · Space group: P-1 (#2)
Basic Information
Formula
Th4Al24Pd5Rh4
MP-ID
mp-3293136
Elements
4
Sites
37
Density
6.5012
g/cm³
Volume
643.52
ų
Cell a
7.5492
Å
Cell b
7.5505
Å
Cell c
13.2372
Å
α Angle
84.71
°
β Angle
100.98
°
γ Angle
119.68
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 6.80 | 12.9947 | 44.4 | (0,0,1) |
| 13.50 | 6.5598 | 10.3 | (0,1,0) |
| 13.63 | 6.4974 | 38.0 | (0,0,2) |
| 13.69 | 6.4661 | 25.6 | (1,0,0) |
| 13.75 | 6.4391 | 27.4 | (1,-1,0) |
| 14.24 | 6.2192 | 3.0 | (1,0,-1) |
| 14.31 | 6.1884 | 13.3 | (1,-1,-1) |
| 15.11 | 5.8617 | 12.6 | (0,1,-1) |
| 15.14 | 5.8502 | 28.0 | (0,1,1) |
| 16.30 | 5.4373 | 16.0 | (1,0,1) |
| 17.66 | 5.0230 | 19.5 | (1,0,-2) |
| 17.73 | 5.0031 | 3.8 | (1,-1,-2) |
| 19.20 | 4.6219 | 13.6 | (0,1,-2) |
| 20.50 | 4.3316 | 2.6 | (0,0,3) |
| 20.94 | 4.2419 | 1.1 | (1,0,2) |
| 20.96 | 4.2386 | 10.0 | (1,-1,2) |
| 22.72 | 3.9145 | 1.4 | (1,0,-3) |
| 22.78 | 3.9034 | 8.7 | (1,-1,-3) |
| 23.57 | 3.7744 | 27.9 | (1,1,0) |
| 23.67 | 3.7583 | 27.0 | (1,-2,0) |
| 23.68 | 3.7571 | 27.1 | (2,-1,-1) |
| 23.89 | 3.7249 | 20.3 | (1,1,-1) |
| 24.02 | 3.7054 | 19.9 | (2,-1,0) |
| 24.02 | 3.7050 | 20.3 | (1,-2,-1) |
Energy Properties
Formation Energy/atom
-0.77972
eV/atom
Energy/atom
-18.80184
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.8018
eV/atom
Volume/atom
17.39
ų
c/a Ratio
1.7535
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.649
Element Family
PostTransition-Noble
Solute Fraction
0.351
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5821
J/mol·K
Ω Parameter
0.5455
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3031
smaller = more stable mixing
VEC
4.486
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-20.815
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7446
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293136
Reference Citation
The crystal structure and related material properties of Th4Al24Pd5Rh4 were obtained from the Materials Project database (MP-ID: mp-3293136, 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_Th4Al24Pd5Rh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54922765
_cell_length_b 7.55049610
_cell_length_c 13.23719866
_cell_angle_alpha 84.70593767
_cell_angle_beta 100.98307996
_cell_angle_gamma 119.68169460
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th4Al24Pd5Rh4
_chemical_formula_sum 'Th4 Al24 Pd5 Rh4'
_cell_volume 643.51547318
_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
Th Th0 1 0.43808169 0.83016393 0.80682151 1.0
Th Th1 1 0.56191831 0.16983607 0.19317849 1.0
Th Th2 1 0.76590516 0.50207904 0.80636583 1.0
Th Th3 1 0.23409484 0.49792096 0.19363417 1.0
Al Al4 1 0.48015718 0.16268272 0.94810423 1.0
Al Al5 1 0.51984282 0.83731728 0.05189577 1.0
Al Al6 1 0.02491597 0.17165126 0.55821731 1.0
Al Al7 1 0.97508403 0.82834874 0.44178269 1.0
Al Al8 1 0.35288808 0.82883616 0.55671769 1.0
Al Al9 1 0.64711192 0.17116384 0.44328231 1.0
Al Al10 1 0.62483482 0.83206024 0.33720482 1.0
Al Al11 1 0.37516518 0.16793976 0.66279518 1.0
Al Al12 1 0.05573542 0.48766233 0.66270127 1.0
Al Al13 1 0.94426458 0.51233767 0.33729873 1.0
Al Al14 1 0.73146520 0.84337199 0.66041521 1.0
Al Al15 1 0.26853480 0.15662801 0.33958479 1.0
Al Al16 1 0.14538564 0.49745619 0.94823541 1.0
Al Al17 1 0.85461436 0.50254381 0.05176459 1.0
Al Al18 1 0.82485011 0.83706602 0.96309113 1.0
Al Al19 1 0.17514989 0.16293398 0.03690887 1.0
Al Al20 1 0.31940973 0.50078974 0.44489324 1.0
Al Al21 1 0.68059027 0.49921026 0.55510676 1.0
Al Al22 1 0.09814986 0.83704824 0.17993808 1.0
Al Al23 1 0.90185014 0.16295176 0.82006192 1.0
Al Al24 1 0.30136055 0.36332654 0.81341978 1.0
Al Al25 1 0.69863945 0.63667346 0.18658022 1.0
Al Al26 1 0.10341453 0.96099140 0.82017037 1.0
Al Al27 1 0.89658547 0.03900860 0.17982963 1.0
Pd Pd28 1 0.29459486 0.83334317 0.36143890 1.0
Pd Pd29 1 0.70540514 0.16665683 0.63856110 1.0
Pd Pd30 1 0.04773409 0.82589340 0.63825062 1.0
Pd Pd31 1 0.95226591 0.17410660 0.36174938 1.0
Pd Pd32 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh33 1 0.38766181 0.50802634 0.63871582 1.0
Rh Rh34 1 0.61233819 0.49197366 0.36128418 1.0
Rh Rh35 1 0.17186343 0.82806288 0.00014539 1.0
Rh Rh36 1 0.82813657 0.17193712 0.99985461 1.0
