Basic Information
Formula
ThSnRh
MP-ID
mp-1095053
Elements
3
Sites
9
Density
11.1023
g/cm³
Volume
203.56
ų
Cell a
7.5597
Å
Cell b
7.5597
Å
Cell c
4.1129
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 |
|---|---|---|---|
| 21.61 | 4.1129 | 3.2 | (0,0,0,1) |
| 23.54 | 3.7798 | 8.4 | (2,-1,-1,0) |
| 25.58 | 3.4827 | 1.4 | (1,0,-1,1) |
| 27.24 | 3.2734 | 13.6 | (2,0,-2,0) |
| 32.16 | 2.7831 | 100.0 | (2,-1,-1,1) |
| 35.03 | 2.5612 | 88.6 | (2,0,-2,1) |
| 36.31 | 2.4745 | 47.2 | (3,-1,-2,0) |
| 41.37 | 2.1823 | 23.2 | (3,0,-3,0) |
| 42.64 | 2.1203 | 12.7 | (3,-1,-2,1) |
| 44.03 | 2.0565 | 24.9 | (0,0,0,2) |
| 48.15 | 1.8899 | 2.5 | (4,-2,-2,0) |
| 48.15 | 1.8899 | 1.2 | (2,2,-4,0) |
| 50.25 | 1.8158 | 11.4 | (4,-1,-3,0) |
| 50.25 | 1.8158 | 5.7 | (3,1,-4,0) |
| 50.53 | 1.8064 | 2.4 | (2,-1,-1,2) |
| 52.55 | 1.7413 | 4.6 | (2,0,-2,2) |
| 53.35 | 1.7173 | 2.6 | (4,-2,-2,1) |
| 55.30 | 1.6611 | 27.3 | (4,-1,-3,1) |
| 56.20 | 1.6367 | 1.5 | (4,0,-4,0) |
| 58.34 | 1.5816 | 16.5 | (3,-1,-2,2) |
| 58.34 | 1.5816 | 8.2 | (2,1,-3,2) |
| 60.92 | 1.5207 | 1.2 | (4,0,-4,1) |
| 61.77 | 1.5020 | 2.2 | (5,-2,-3,0) |
| 62.01 | 1.4966 | 14.1 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
-0.92653
eV/atom
Energy/atom
-7.18911
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.7686
eV/atom
Volume/atom
22.62
ų
c/a Ratio
0.5441
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Th-rich Multi-Component
Matrix Element
Th · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095053
Reference Citation
The crystal structure and related material properties of ThSnRh were obtained from the Materials Project database (MP-ID: mp-1095053, 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_ThSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55965207
_cell_length_b 7.55965207
_cell_length_c 4.11290577
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000186
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSnRh
_chemical_formula_sum 'Th3 Sn3 Rh3'
_cell_volume 203.55557384
_cell_formula_units_Z 3
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 0.41291629 0.41291629 0.50000000 1.0
Th Th1 1 0.58708371 0.00000000 0.50000000 1.0
Th Th2 1 0.00000000 0.58708371 0.50000000 1.0
Sn Sn3 1 0.75026641 0.75026641 0.00000000 1.0
Sn Sn4 1 0.24973359 0.00000000 -0.00000000 1.0
Sn Sn5 1 0.00000000 0.24973359 -0.00000000 1.0
Rh Rh6 1 0.66666700 0.33333300 0.00000000 1.0
Rh Rh7 1 0.33333300 0.66666700 -0.00000000 1.0
Rh Rh8 1 -0.00000000 0.00000000 0.50000000 1.0
