Th2CuSi4Rh
High-Entropy Materials HEAMP-ID: mp-3249313 · Space group: Amm2 (#38)
Basic Information
Formula
Th2CuSi4Rh
MP-ID
mp-3249313
Elements
4
Sites
8
Density
8.4119
g/cm³
Volume
146.64
ų
Cell a
8.5805
Å
Cell b
8.5805
Å
Cell c
4.1703
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
151.47
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.64 | 8.3160 | 2.1 | (1,-1,0) |
| 21.31 | 4.1703 | 1.1 | (0,0,1) |
| 21.37 | 4.1580 | 81.6 | (2,-2,0) |
| 21.69 | 4.0982 | 70.1 | (1,0,0) |
| 23.87 | 3.7278 | 83.9 | (1,-1,1) |
| 26.51 | 3.3622 | 1.6 | (1,-2,0) |
| 26.51 | 3.3622 | 1.6 | (2,-1,0) |
| 30.36 | 2.9445 | 74.4 | (2,-2,1) |
| 30.58 | 2.9230 | 94.9 | (0,1,1) |
| 30.58 | 2.9230 | 94.9 | (1,0,1) |
| 32.29 | 2.7720 | 11.4 | (3,-3,0) |
| 34.26 | 2.6175 | 100.0 | (1,-2,1) |
| 34.26 | 2.6175 | 100.0 | (2,-1,1) |
| 34.30 | 2.6144 | 83.9 | (2,-3,0) |
| 34.30 | 2.6144 | 83.9 | (3,-2,0) |
| 39.02 | 2.3085 | 71.5 | (3,-3,1) |
| 40.73 | 2.2151 | 10.1 | (2,-3,1) |
| 40.73 | 2.2151 | 10.1 | (3,-2,1) |
| 42.77 | 2.1143 | 68.7 | (1,1,0) |
| 43.40 | 2.0851 | 65.9 | (0,0,2) |
| 43.53 | 2.0790 | 2.2 | (4,-4,0) |
| 48.29 | 1.8846 | 10.5 | (1,-3,0) |
| 48.29 | 1.8846 | 10.5 | (3,-1,0) |
| 48.86 | 1.8639 | 20.2 | (2,-2,2) |
Energy Properties
Formation Energy/atom
-0.82825
eV/atom
Energy/atom
-27.95683
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.9568
eV/atom
Volume/atom
18.33
ų
c/a Ratio
0.4860
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
2.4248
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.039%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3123
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.576
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249313
Reference Citation
The crystal structure and related material properties of Th2CuSi4Rh were obtained from the Materials Project database (MP-ID: mp-3249313, 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_Th2CuSi4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.58053625
_cell_length_b 8.58053768
_cell_length_c 4.17025883
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.47056978
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2CuSi4Rh
_chemical_formula_sum 'Th2 Cu1 Si4 Rh1'
_cell_volume 146.64438935
_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 0.60136375 0.39863625 0.25000000 1.0
Th Th1 1 0.39103008 0.60896992 0.75000000 1.0
Cu Cu2 1 0.82448874 0.17551126 0.25000000 1.0
Si Si3 1 0.96415103 0.03584897 0.25000000 1.0
Si Si4 1 0.03721100 0.96278900 0.75000000 1.0
Si Si5 1 0.25179866 0.74820134 0.25000000 1.0
Si Si6 1 0.74888977 0.25111023 0.75000000 1.0
Rh Rh7 1 0.18106797 0.81893203 0.75000000 1.0
