Basic Information
Formula
ThSn2
MP-ID
mp-30872
Elements
2
Sites
6
Density
9.0851
g/cm³
Volume
171.61
ų
Cell a
4.3843
Å
Cell b
4.4865
Å
Cell c
9.0080
Å
α Angle
104.42
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
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 |
|---|---|---|---|
| 10.14 | 8.7243 | 2.2 | (0,0,1) |
| 20.36 | 4.3621 | 3.0 | (0,0,2) |
| 20.44 | 4.3452 | 6.3 | (0,1,0) |
| 22.70 | 3.9175 | 23.2 | (1,0,1) |
| 25.07 | 3.5524 | 20.4 | (0,1,1) |
| 28.93 | 3.0863 | 4.8 | (1,1,0) |
| 30.75 | 2.9081 | 36.5 | (0,0,3) |
| 32.44 | 2.7601 | 100.0 | (1,1,1) |
| 32.44 | 2.7601 | 100.0 | (1,1,-2) |
| 32.51 | 2.7546 | 9.5 | (0,1,2) |
| 32.51 | 2.7546 | 9.5 | (0,1,-3) |
| 37.10 | 2.4234 | 24.7 | (1,0,3) |
| 40.20 | 2.2433 | 32.4 | (0,2,-1) |
| 41.18 | 2.1922 | 30.4 | (2,0,0) |
| 41.40 | 2.1811 | 2.0 | (0,0,4) |
| 46.39 | 1.9572 | 1.6 | (2,1,0) |
| 46.50 | 1.9528 | 9.3 | (1,0,4) |
| 46.66 | 1.9467 | 7.2 | (1,2,0) |
| 48.82 | 1.8656 | 3.5 | (2,1,1) |
| 48.82 | 1.8656 | 3.5 | (2,1,-2) |
| 51.34 | 1.7797 | 8.0 | (0,1,4) |
| 51.34 | 1.7797 | 8.0 | (0,1,-5) |
| 51.45 | 1.7762 | 9.0 | (0,2,2) |
| 51.45 | 1.7762 | 9.0 | (0,2,-4) |
Energy Properties
Formation Energy/atom
-0.58783
eV/atom
Energy/atom
-41.57704
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.5770
eV/atom
Volume/atom
28.60
ų
c/a Ratio
2.0546
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
KVRH
71.526
GPa
GVRH
40.547
GPa
Young's Modulus E
102.309
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.764
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.037
Lame λ
44.495
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Binary Alloy
Matrix Element
Sn · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30872
Reference Citation
The crystal structure and related material properties of ThSn2 were obtained from the Materials Project database (MP-ID: mp-30872, 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_ThSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38434138
_cell_length_b 4.48654337
_cell_length_c 9.00803905
_cell_angle_alpha 104.42010351
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSn2
_chemical_formula_sum 'Th2 Sn4'
_cell_volume 171.61065691
_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 0.75000000 0.10487914 0.20975828 1.0
Th Th1 1 0.25000000 0.89512086 0.79024172 1.0
Sn Sn2 1 0.75000000 0.74955178 0.49910555 1.0
Sn Sn3 1 0.25000000 0.25044822 0.50089445 1.0
Sn Sn4 1 0.75000000 0.44157205 0.88314711 1.0
Sn Sn5 1 0.25000000 0.55842795 0.11685289 1.0
