Basic Information
Formula
Th(CuSn)2
MP-ID
mp-980084
Elements
3
Sites
10
Density
9.5221
g/cm³
Volume
208.06
ų
Cell a
4.4390
Å
Cell b
4.4390
Å
Cell c
10.5591
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 16.79 | 5.2795 | 1.2 | (0,0,2) |
| 21.72 | 4.0921 | 10.3 | (1,0,1) |
| 25.30 | 3.5197 | 4.4 | (0,0,3) |
| 28.44 | 3.1388 | 20.3 | (1,1,0) |
| 29.69 | 3.0087 | 8.0 | (1,1,1) |
| 32.46 | 2.7579 | 66.4 | (1,0,3) |
| 33.21 | 2.6980 | 100.0 | (1,1,2) |
| 33.96 | 2.6398 | 6.2 | (0,0,4) |
| 39.73 | 2.2689 | 1.6 | (1,0,4) |
| 40.65 | 2.2195 | 58.3 | (2,0,0) |
| 44.86 | 2.0203 | 6.3 | (1,1,4) |
| 46.55 | 1.9510 | 3.1 | (2,1,1) |
| 47.69 | 1.9070 | 27.4 | (1,0,5) |
| 48.49 | 1.8774 | 3.4 | (2,0,3) |
| 52.96 | 1.7291 | 34.1 | (2,1,3) |
| 53.98 | 1.6988 | 6.8 | (2,0,4) |
| 56.23 | 1.6360 | 2.7 | (1,0,6) |
| 58.14 | 1.5866 | 1.0 | (2,1,4) |
| 58.84 | 1.5694 | 19.7 | (2,2,0) |
| 60.29 | 1.5350 | 12.8 | (1,1,6) |
| 64.41 | 1.4464 | 22.4 | (2,1,5) |
| 65.07 | 1.4334 | 1.6 | (2,2,3) |
| 66.62 | 1.4037 | 3.8 | (3,1,0) |
| 67.29 | 1.3915 | 2.0 | (3,1,1) |
Energy Properties
Formation Energy/atom
-0.34570
eV/atom
Energy/atom
-5.07198
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.2994
eV/atom
Volume/atom
20.81
ų
c/a Ratio
2.3787
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
Cu · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.606
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-980084
Reference Citation
The crystal structure and related material properties of Th(CuSn)2 were obtained from the Materials Project database (MP-ID: mp-980084, 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_Th(CuSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43898880
_cell_length_b 4.43898880
_cell_length_c 10.55907541
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CuSn)2
_chemical_formula_sum 'Th2 Cu4 Sn4'
_cell_volume 208.06258505
_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 0.75000000 0.23954966 1.0
Th Th1 1 0.24999900 0.24999900 0.76045034 1.0
Cu Cu2 1 0.75000000 0.24999900 -0.00000000 1.0
Cu Cu3 1 0.24999900 0.75000000 -0.00000000 1.0
Cu Cu4 1 0.24999900 0.24999900 0.36394436 1.0
Cu Cu5 1 0.75000000 0.75000000 0.63605464 1.0
Sn Sn6 1 0.24999900 0.24999900 0.12801680 1.0
Sn Sn7 1 0.75000000 0.24999900 0.50000000 1.0
Sn Sn8 1 0.24999900 0.75000000 0.50000000 1.0
Sn Sn9 1 0.75000000 0.75000000 0.87198320 1.0
