Th3Sn13Rh4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-30516 · Space group: Pm-3n (#223)
Basic Information
Formula
Th3Sn13Rh4
MP-ID
mp-30516
Elements
3
Sites
40
Density
9.4994
g/cm³
Volume
926.80
ų
Cell a
9.7498
Å
Cell b
9.7498
Å
Cell c
9.7498
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3n
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 12.84 | 6.8942 | 1.7 | (1,1,0) |
| 12.84 | 6.8942 | 3.3 | (1,0,1) |
| 18.20 | 4.8749 | 1.6 | (2,0,0) |
| 20.37 | 4.3602 | 3.7 | (1,2,0) |
| 20.37 | 4.3602 | 8.5 | (2,1,0) |
| 20.37 | 4.3602 | 2.4 | (1,0,2) |
| 22.34 | 3.9803 | 1.7 | (2,1,-1) |
| 22.34 | 3.9803 | 1.2 | (2,1,1) |
| 28.96 | 3.0832 | 1.9 | (3,1,0) |
| 31.79 | 2.8145 | 4.5 | (2,2,-2) |
| 31.79 | 2.8145 | 8.9 | (2,-2,2) |
| 31.79 | 2.8145 | 4.5 | (2,2,2) |
| 33.13 | 2.7041 | 16.7 | (0,3,-2) |
| 33.13 | 2.7041 | 100.0 | (3,2,0) |
| 33.13 | 2.7041 | 50.0 | (3,0,2) |
| 33.13 | 2.7041 | 33.3 | (2,0,3) |
| 34.42 | 2.6057 | 16.4 | (3,2,-1) |
| 34.42 | 2.6057 | 39.3 | (3,2,1) |
| 34.42 | 2.6057 | 19.6 | (3,1,2) |
| 34.42 | 2.6057 | 3.3 | (2,1,3) |
| 36.88 | 2.4375 | 15.4 | (0,4,0) |
| 36.88 | 2.4375 | 15.4 | (4,0,0) |
| 36.88 | 2.4375 | 15.4 | (0,0,4) |
| 38.05 | 2.3647 | 5.5 | (1,4,0) |
Energy Properties
Formation Energy/atom
-0.52381
eV/atom
Energy/atom
-5.71497
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.4388
eV/atom
Volume/atom
23.17
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
0.0000
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
Sn · 0.650
Element Family
PostTransition-Noble
Solute Fraction
0.350
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8865
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3701
J/mol·K
Ω Parameter
2.3592
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.904%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2909
smaller = more stable mixing
VEC
4.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
3.414
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8069
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.744
Family
Sn-rich Multi-Component
Matrix Element
Sn · 0.650
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30516
Reference Citation
The crystal structure and related material properties of Th3Sn13Rh4 were obtained from the Materials Project database (MP-ID: mp-30516, 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_Th3Sn13Rh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.74979695
_cell_length_b 9.74980096
_cell_length_c 9.74979411
_cell_angle_alpha 90.00002480
_cell_angle_beta 90.00001798
_cell_angle_gamma 89.99999506
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Sn13Rh4
_chemical_formula_sum 'Th6 Sn26 Rh8'
_cell_volume 926.80158010
_cell_formula_units_Z 2
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 0.50000065 0.99999200 0.74999280 1.0
Th Th1 1 0.00000027 0.25000088 0.49999912 1.0
Th Th2 1 0.74999502 0.50000880 0.00000124 1.0
Th Th3 1 0.50000139 0.99999213 0.25000779 1.0
Th Th4 1 0.99999797 0.74999928 0.49999865 1.0
Th Th5 1 0.25000554 0.50000630 0.00000028 1.0
Sn Sn6 1 0.49999972 0.50000521 0.49999742 1.0
Sn Sn7 1 0.00000013 0.99999519 0.00000281 1.0
Sn Sn8 1 0.65193259 0.19220241 0.49999697 1.0
Sn Sn9 1 0.80778996 0.50000295 0.65193187 1.0
Sn Sn10 1 0.49999935 0.34806627 0.80778890 1.0
Sn Sn11 1 0.34806611 0.80779171 0.49999684 1.0
Sn Sn12 1 0.19220954 0.50000305 0.34806454 1.0
Sn Sn13 1 0.49999958 0.65193800 0.19221136 1.0
Sn Sn14 1 0.65193400 0.80779191 0.49999675 1.0
Sn Sn15 1 0.80779045 0.50000314 0.34806484 1.0
Sn Sn16 1 0.34806719 0.19220448 0.49999702 1.0
Sn Sn17 1 0.19221036 0.50000303 0.65193243 1.0
Sn Sn18 1 0.49999969 0.65193737 0.80778942 1.0
Sn Sn19 1 0.49999937 0.34806660 0.19221236 1.0
Sn Sn20 1 0.15194070 0.99999616 0.69219762 1.0
Sn Sn21 1 0.30779895 0.15193641 0.00000326 1.0
Sn Sn22 1 0.00000071 0.30779863 0.84806158 1.0
Sn Sn23 1 0.84805926 0.99999583 0.30780139 1.0
Sn Sn24 1 0.69219979 0.84805987 0.00000314 1.0
Sn Sn25 1 0.00000036 0.69220655 0.15194267 1.0
Sn Sn26 1 0.15194077 0.99999626 0.30780113 1.0
Sn Sn27 1 0.30780016 0.84805969 0.00000313 1.0
Sn Sn28 1 0.84805943 0.99999643 0.69219555 1.0
Sn Sn29 1 0.69220060 0.15193586 0.00000318 1.0
Sn Sn30 1 0.00000063 0.30779907 0.15194136 1.0
Sn Sn31 1 0.00000049 0.69220693 0.84806096 1.0
Rh Rh32 1 0.74999883 0.24999945 0.74999690 1.0
Rh Rh33 1 0.25000291 0.75000035 0.25000145 1.0
Rh Rh34 1 0.74999719 0.75000108 0.25000226 1.0
Rh Rh35 1 0.25000108 0.24999991 0.74999707 1.0
Rh Rh36 1 0.25000233 0.75000006 0.74999840 1.0
Rh Rh37 1 0.74999874 0.24999887 0.25000367 1.0
Rh Rh38 1 0.25000187 0.24999923 0.25000275 1.0
Rh Rh39 1 0.74999736 0.75000066 0.74999813 1.0
