Th4Si10Ir5Rh
High-Entropy Materials HEAMP-ID: mp-3296957 · Space group: I222 (#23)
Basic Information
Formula
Th4Si10Ir5Rh
MP-ID
mp-3296957
Elements
4
Sites
20
Density
10.8771
g/cm³
Volume
347.00
ų
Cell a
8.2197
Å
Cell b
8.2197
Å
Cell c
8.2197
Å
α Angle
137.32
°
β Angle
104.94
°
γ Angle
90.41
°
Space Group
I222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 11.68 | 7.5757 | 4.8 | (1,0,0) |
| 17.71 | 5.0074 | 5.5 | (1,-1,1) |
| 23.15 | 3.8427 | 2.8 | (1,1,-2) |
| 23.15 | 3.8427 | 8.5 | (2,0,-1) |
| 23.49 | 3.7879 | 4.4 | (2,0,0) |
| 24.42 | 3.6449 | 6.6 | (0,1,-2) |
| 24.42 | 3.6449 | 6.6 | (2,-1,0) |
| 24.71 | 3.6025 | 27.7 | (2,1,-1) |
| 27.81 | 3.2077 | 16.7 | (2,-1,1) |
| 29.87 | 2.9914 | 27.2 | (1,-1,-1) |
| 30.88 | 2.8957 | 23.4 | (2,2,-2) |
| 32.17 | 2.7824 | 16.5 | (1,0,-2) |
| 32.17 | 2.7824 | 5.5 | (1,-2,0) |
| 32.90 | 2.7227 | 1.5 | (1,2,-3) |
| 33.72 | 2.6578 | 3.8 | (2,0,-2) |
| 34.44 | 2.6039 | 100.0 | (0,2,-3) |
| 34.94 | 2.5681 | 34.8 | (0,0,2) |
| 35.55 | 2.5252 | 2.7 | (3,0,0) |
| 35.82 | 2.5068 | 31.4 | (3,1,-1) |
| 35.87 | 2.5037 | 1.9 | (2,-2,2) |
| 38.34 | 2.3476 | 1.4 | (3,-1,-1) |
| 39.14 | 2.3014 | 3.8 | (2,1,-3) |
| 39.20 | 2.2981 | 1.3 | (3,-1,1) |
| 39.80 | 2.2650 | 7.6 | (3,-2,1) |
Energy Properties
Formation Energy/atom
-1.07143
eV/atom
Energy/atom
-34.45001
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.4500
eV/atom
Volume/atom
17.35
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3465
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1648
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6843
J/mol·K
Ω Parameter
3.7671
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.616%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3179
smaller = more stable mixing
VEC
5.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.304
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8402
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296957
Reference Citation
The crystal structure and related material properties of Th4Si10Ir5Rh were obtained from the Materials Project database (MP-ID: mp-3296957, 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_Th4Si10Ir5Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21969617
_cell_length_b 8.21969575
_cell_length_c 8.21969641
_cell_angle_alpha 137.31616200
_cell_angle_beta 104.93805005
_cell_angle_gamma 90.40792790
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th4Si10Ir5Rh
_chemical_formula_sum 'Th4 Si10 Ir5 Rh1'
_cell_volume 347.00429823
_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 0.86089391 0.62986169 0.23027922 1.0
Th Th1 1 0.13910709 0.36938531 0.76896778 1.0
Th Th2 1 0.39958247 0.13061469 0.26972078 1.0
Th Th3 1 0.60041753 0.87013831 0.73103222 1.0
Si Si4 1 0.50000000 0.75000000 0.25000000 1.0
Si Si5 1 0.50000000 0.25000000 0.75000000 1.0
Si Si6 1 0.22921142 0.97921142 0.75000000 1.0
Si Si7 1 0.77078858 0.52078858 0.75000000 1.0
Si Si8 1 0.77142468 0.02142468 0.25000000 1.0
Si Si9 1 0.22857532 0.47857532 0.25000000 1.0
Si Si10 1 0.03954767 0.88995299 0.14720492 1.0
Si Si11 1 0.96045233 0.10765724 0.85040532 1.0
Si Si12 1 0.74274807 0.39234276 0.35279508 1.0
Si Si13 1 0.25725193 0.61004701 0.64959468 1.0
Ir Ir14 1 0.00000000 0.25000000 0.25000000 1.0
Ir Ir15 1 0.24728602 0.86163453 0.38518327 1.0
Ir Ir16 1 0.75271398 0.13789924 0.61434950 1.0
Ir Ir17 1 0.47645026 0.36210076 0.11481673 1.0
Ir Ir18 1 0.52354974 0.63836547 0.88565050 1.0
Rh Rh19 1 0.00000000 0.75000000 0.75000000 1.0
