Th4Ga17CuRh6
High-Entropy Materials HEAMP-ID: mp-3292343 · Space group: Amm2 (#38)
Basic Information
Formula
Th4Ga17CuRh6
MP-ID
mp-3292343
Elements
4
Sites
28
Density
9.7087
g/cm³
Volume
477.95
ų
Cell a
7.5609
Å
Cell b
7.5609
Å
Cell c
9.5285
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
118.67
°
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 |
|---|---|---|---|
| 13.35 | 6.6342 | 3.1 | (1,0,-1,0) |
| 13.62 | 6.5034 | 2.7 | (1,-1,0,0) |
| 16.28 | 5.4445 | 3.6 | (0,1,-1,1) |
| 16.28 | 5.4445 | 3.6 | (1,0,-1,1) |
| 18.62 | 4.7642 | 1.0 | (0,0,0,2) |
| 22.98 | 3.8698 | 2.6 | (1,0,-1,2) |
| 23.14 | 3.8433 | 2.8 | (1,-1,0,2) |
| 24.91 | 3.5748 | 15.3 | (1,1,-2,1) |
| 25.35 | 3.5132 | 25.8 | (2,-1,-1,1) |
| 27.43 | 3.2517 | 8.8 | (2,-2,0,0) |
| 28.49 | 3.1327 | 14.0 | (2,0,-2,1) |
| 29.81 | 2.9975 | 11.3 | (1,1,-2,2) |
| 30.18 | 2.9609 | 15.1 | (1,-2,1,2) |
| 30.18 | 2.9609 | 15.1 | (2,-1,-1,2) |
| 31.22 | 2.8648 | 4.3 | (1,0,-1,3) |
| 32.90 | 2.7223 | 3.8 | (2,0,-2,2) |
| 33.36 | 2.6858 | 15.0 | (2,-2,0,2) |
| 35.60 | 2.5222 | 11.2 | (2,1,-3,0) |
| 36.45 | 2.4650 | 1.8 | (2,-3,1,0) |
| 36.45 | 2.4650 | 1.8 | (3,-2,-1,0) |
| 36.65 | 2.4517 | 50.6 | (1,1,-2,3) |
| 36.86 | 2.4382 | 1.7 | (2,1,-3,1) |
| 36.97 | 2.4315 | 100.0 | (2,-1,-1,3) |
| 37.39 | 2.4054 | 21.6 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.70942
eV/atom
Energy/atom
-23.71272
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.7127
eV/atom
Volume/atom
17.07
ų
c/a Ratio
1.2602
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
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
Ga · 0.607
Element Family
PostTransition-Noble
Solute Fraction
0.393
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0300
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5638
J/mol·K
Ω Parameter
2.0115
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.343%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2895
smaller = more stable mixing
VEC
4.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.317
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7430
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292343
Reference Citation
The crystal structure and related material properties of Th4Ga17CuRh6 were obtained from the Materials Project database (MP-ID: mp-3292343, 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_Th4Ga17CuRh6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56086799
_cell_length_b 7.56086845
_cell_length_c 9.52847673
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.66555460
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th4Ga17CuRh6
_chemical_formula_sum 'Th4 Ga17 Cu1 Rh6'
_cell_volume 477.94907490
_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 0.99905668 0.67621657 0.25000000 1.0
Th Th1 1 0.00059387 0.32264814 0.75000000 1.0
Th Th2 1 0.67621657 0.99905668 0.25000000 1.0
Th Th3 1 0.32264814 0.00059387 0.75000000 1.0
Ga Ga4 1 0.85724520 0.85724520 0.75000000 1.0
Ga Ga5 1 0.01513221 0.33225859 0.08304631 1.0
Ga Ga6 1 0.99237987 0.65984809 0.92243973 1.0
Ga Ga7 1 0.99237987 0.65984809 0.57756027 1.0
Ga Ga8 1 0.33225859 0.01513221 0.41695369 1.0
Ga Ga9 1 0.01513221 0.33225859 0.41695369 1.0
Ga Ga10 1 0.65984809 0.99237987 0.57756027 1.0
Ga Ga11 1 0.65984809 0.99237987 0.92243973 1.0
Ga Ga12 1 0.33225859 0.01513221 0.08304631 1.0
Ga Ga13 1 0.33876928 0.33876928 0.55470926 1.0
Ga Ga14 1 0.66455719 0.66455719 0.44173070 1.0
Ga Ga15 1 0.66455719 0.66455719 0.05826930 1.0
Ga Ga16 1 0.33876928 0.33876928 0.94529074 1.0
Ga Ga17 1 0.34064188 0.53853522 0.25000000 1.0
Ga Ga18 1 0.65723224 0.45168682 0.75000000 1.0
Ga Ga19 1 0.53853522 0.34064188 0.25000000 1.0
Ga Ga20 1 0.45168682 0.65723224 0.75000000 1.0
Cu Cu21 1 0.14303404 0.14303404 0.25000000 1.0
Rh Rh22 1 0.67574335 0.32898259 0.00064199 1.0
Rh Rh23 1 0.32898259 0.67574335 0.00064199 1.0
Rh Rh24 1 0.32898259 0.67574335 0.49935801 1.0
Rh Rh25 1 0.67574335 0.32898259 0.49935801 1.0
Rh Rh26 1 0.99888350 0.99888350 0.99125195 1.0
Rh Rh27 1 0.99888350 0.99888350 0.50874805 1.0
