Th5Sn4
Traditional Materials TRAMP-ID: mp-30874 · Space group: P6_3/mcm (#193)
Basic Information
Formula
Th5Sn4
MP-ID
mp-30874
Elements
2
Sites
18
Density
10.0847
g/cm³
Volume
538.45
ų
Cell a
9.7269
Å
Cell b
9.7269
Å
Cell c
6.5715
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
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 |
|---|---|---|---|
| 18.24 | 4.8635 | 2.8 | (2,-1,-1,0) |
| 18.24 | 4.8635 | 1.4 | (1,1,-2,0) |
| 21.09 | 4.2119 | 1.9 | (2,-2,0,0) |
| 21.09 | 4.2119 | 1.9 | (2,0,-2,0) |
| 21.09 | 4.2119 | 1.9 | (0,2,-2,0) |
| 22.75 | 3.9093 | 3.7 | (2,-1,-1,1) |
| 22.75 | 3.9093 | 3.7 | (1,-2,1,1) |
| 22.75 | 3.9093 | 3.7 | (1,-2,1,-1) |
| 22.75 | 3.9093 | 3.7 | (1,1,-2,1) |
| 22.75 | 3.9093 | 3.7 | (2,-1,-1,-1) |
| 22.75 | 3.9093 | 3.7 | (1,1,-2,-1) |
| 27.14 | 3.2857 | 9.8 | (0,0,0,2) |
| 28.02 | 3.1839 | 4.8 | (3,-2,-1,0) |
| 28.02 | 3.1839 | 4.8 | (3,-1,-2,0) |
| 28.02 | 3.1839 | 2.4 | (2,1,-3,0) |
| 28.02 | 3.1839 | 2.4 | (1,2,-3,0) |
| 29.17 | 3.0611 | 1.3 | (1,-1,0,2) |
| 29.17 | 3.0611 | 1.3 | (1,0,-1,2) |
| 29.17 | 3.0611 | 2.6 | (0,1,-1,2) |
| 29.17 | 3.0611 | 1.3 | (1,-1,0,-2) |
| 29.17 | 3.0611 | 1.3 | (1,0,-1,-2) |
| 31.22 | 2.8653 | 6.9 | (3,-2,-1,1) |
| 31.22 | 2.8653 | 6.9 | (2,-3,1,1) |
| 31.22 | 2.8653 | 6.9 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.66805
eV/atom
Energy/atom
-52.48594
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-52.4859
eV/atom
Volume/atom
29.91
ų
c/a Ratio
0.6756
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Th · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.646
Family
Binary Alloy
Matrix Element
Th · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30874
Reference Citation
The crystal structure and related material properties of Th5Sn4 were obtained from the Materials Project database (MP-ID: mp-30874, 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_Th5Sn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.72693381
_cell_length_b 9.72693214
_cell_length_c 6.57146812
_cell_angle_alpha 90.00008967
_cell_angle_beta 89.99978637
_cell_angle_gamma 120.00023865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th5Sn4
_chemical_formula_sum 'Th10 Sn8'
_cell_volume 538.44808838
_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 0.33333454 0.66666644 -0.00000049 1.0
Th Th1 1 0.66666622 0.33333212 0.50000046 1.0
Th Th2 1 0.66666522 0.33333312 -0.00000046 1.0
Th Th3 1 0.33333354 0.66666744 0.49999949 1.0
Th Th4 1 0.27868672 0.00004130 0.24999900 1.0
Th Th5 1 0.27868705 0.27864480 0.75000000 1.0
Th Th6 1 -0.00004211 0.72131252 0.75000100 1.0
Th Th7 1 -0.00004206 0.27864447 0.24999900 1.0
Th Th8 1 0.72135539 0.72131248 0.25000000 1.0
Th Th9 1 0.72135519 0.00004244 0.75000100 1.0
Sn Sn10 1 0.00000003 0.00000039 -0.00000037 1.0
Sn Sn11 1 0.00000003 0.00000039 0.50000037 1.0
Sn Sn12 1 0.61864374 0.00006514 0.25000100 1.0
Sn Sn13 1 0.61864366 0.61857892 0.75000000 1.0
Sn Sn14 1 -0.00006484 0.38135606 0.74999900 1.0
Sn Sn15 1 -0.00006317 0.61858163 0.25000100 1.0
Sn Sn16 1 0.38142106 0.38135626 0.25000000 1.0
Sn Sn17 1 0.38141880 0.00006308 0.74999900 1.0
