Basic Information
Formula
Th10Sn5Bi3
MP-ID
mp-3295894
Elements
3
Sites
18
Density
10.7749
g/cm³
Volume
545.69
ų
Cell a
9.7599
Å
Cell b
9.7597
Å
Cell c
6.6149
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.39 | 6.6149 | 4.4 | (0,0,0,1) |
| 18.18 | 4.8801 | 2.2 | (1,1,-2,0) |
| 18.18 | 4.8799 | 2.2 | (2,-1,-1,0) |
| 18.18 | 4.8798 | 2.2 | (1,-2,1,0) |
| 21.02 | 4.2263 | 1.3 | (2,0,-2,0) |
| 21.02 | 4.2262 | 1.3 | (0,2,-2,0) |
| 21.02 | 4.2260 | 1.3 | (2,-2,0,0) |
| 22.64 | 3.9271 | 4.6 | (1,1,-2,1) |
| 22.64 | 3.9270 | 4.6 | (2,-1,-1,1) |
| 22.64 | 3.9269 | 4.6 | (1,-2,1,1) |
| 26.96 | 3.3074 | 24.5 | (0,0,0,2) |
| 27.93 | 3.1948 | 4.1 | (2,1,-3,0) |
| 27.93 | 3.1948 | 4.1 | (1,2,-3,0) |
| 27.93 | 3.1947 | 4.1 | (3,-1,-2,0) |
| 27.93 | 3.1946 | 8.3 | (3,-2,-1,0) |
| 27.93 | 3.1946 | 4.1 | (2,-3,1,0) |
| 28.99 | 3.0800 | 3.3 | (1,0,-1,2) |
| 28.99 | 3.0800 | 3.3 | (0,1,-1,2) |
| 28.99 | 3.0800 | 3.3 | (1,-1,0,2) |
| 31.09 | 2.8768 | 27.1 | (2,1,-3,1) |
| 31.09 | 2.8768 | 27.1 | (1,2,-3,1) |
| 31.09 | 2.8768 | 27.1 | (3,-1,-2,1) |
| 31.09 | 2.8767 | 54.1 | (3,-2,-1,1) |
| 31.09 | 2.8767 | 27.1 | (2,-3,1,1) |
Energy Properties
Formation Energy/atom
-0.69527
eV/atom
Energy/atom
-58.13918
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-58.1392
eV/atom
Volume/atom
30.32
ų
c/a Ratio
0.6778
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.556
Element Family
Actinide
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9810
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1559
J/mol·K
Ω Parameter
61.9265
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.746%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3397
smaller = more stable mixing
VEC
3.056
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.185
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8929
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295894
Reference Citation
The crystal structure and related material properties of Th10Sn5Bi3 were obtained from the Materials Project database (MP-ID: mp-3295894, 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_Th10Sn5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.75988441
_cell_length_b 9.75967335
_cell_length_c 6.61487594
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99691903
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th10Sn5Bi3
_chemical_formula_sum 'Th10 Sn5 Bi3'
_cell_volume 545.68972236
_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 0.99999144 0.72377816 0.75000000 1.0
Th Th1 1 0.27628729 0.27626364 0.75000000 1.0
Th Th2 1 0.33332484 0.66668221 0.49563103 1.0
Th Th3 1 0.66668202 0.33332203 0.49566024 1.0
Th Th4 1 0.72298310 0.72294843 0.25000000 1.0
Th Th5 1 0.72381381 0.00004057 0.75000000 1.0
Th Th6 1 0.99993248 0.27698102 0.25000000 1.0
Th Th7 1 0.27701576 0.99999801 0.25000000 1.0
Th Th8 1 0.33332484 0.66668221 0.00436897 1.0
Th Th9 1 0.66668202 0.33332203 0.00433976 1.0
Sn Sn10 1 0.61775703 0.00004094 0.25000000 1.0
Sn Sn11 1 0.38229284 0.38232147 0.25000000 1.0
Sn Sn12 1 0.99998131 0.99998024 0.00001858 1.0
Sn Sn13 1 0.00005921 0.61774546 0.25000000 1.0
Sn Sn14 1 0.99998131 0.99998024 0.49998142 1.0
Bi Bi15 1 0.61626155 0.61628855 0.75000000 1.0
Bi Bi16 1 0.99995942 0.38369573 0.75000000 1.0
Bi Bi17 1 0.38366974 0.99992904 0.75000000 1.0
