Th10Sn6GeAu
MP-ID: mp-3295886 · Space group: P-31m (#162)
Basic Information
Formula
Th10Sn6GeAu
MP-ID
mp-3295886
Elements
4
Sites
18
Density
10.4063
g/cm³
Volume
526.94
ų
Cell a
9.5966
Å
Cell b
9.5966
Å
Cell c
6.6069
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 10.64 | 8.3109 | 1.4 | (1,0,-1,0) |
| 17.15 | 5.1718 | 1.9 | (1,0,-1,1) |
| 18.49 | 4.7983 | 4.9 | (2,-1,-1,0) |
| 18.49 | 4.7983 | 2.4 | (1,-2,1,0) |
| 21.38 | 4.1555 | 4.8 | (2,0,-2,0) |
| 22.91 | 3.8824 | 16.2 | (2,-1,-1,1) |
| 26.99 | 3.3034 | 8.2 | (0,0,0,2) |
| 28.41 | 3.1412 | 16.1 | (3,-1,-2,0) |
| 29.09 | 3.0698 | 8.8 | (1,0,-1,2) |
| 31.54 | 2.8369 | 97.2 | (3,-1,-2,1) |
| 32.32 | 2.7703 | 35.9 | (3,0,-3,0) |
| 32.32 | 2.7703 | 71.8 | (3,-3,0,0) |
| 32.92 | 2.7210 | 100.0 | (2,-1,-1,2) |
| 32.92 | 2.7210 | 50.0 | (1,-2,1,2) |
| 37.49 | 2.3992 | 3.7 | (4,-2,-2,0) |
| 39.59 | 2.2764 | 2.0 | (3,-1,-2,2) |
| 41.49 | 2.1764 | 12.8 | (4,-1,-3,1) |
| 43.56 | 2.0777 | 2.2 | (4,0,-4,0) |
| 43.56 | 2.0777 | 4.5 | (4,-4,0,0) |
| 45.31 | 2.0015 | 2.5 | (2,-1,-1,3) |
| 46.80 | 1.9412 | 30.5 | (4,-2,-2,2) |
| 46.80 | 1.9412 | 15.3 | (2,-4,2,2) |
| 47.70 | 1.9067 | 1.0 | (5,-2,-3,0) |
| 48.14 | 1.8903 | 3.9 | (4,-1,-3,2) |
Energy Properties
Formation Energy/atom
-0.72398
eV/atom
Energy/atom
-53.37324
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-53.3732
eV/atom
Volume/atom
29.27
ų
c/a Ratio
0.6885
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295886
Reference Citation
The crystal structure and related material properties of Th10Sn6GeAu were obtained from the Materials Project database (MP-ID: mp-3295886, 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_Th10Sn6GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59663501
_cell_length_b 9.59663400
_cell_length_c 6.60687149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000004
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th10Sn6GeAu
_chemical_formula_sum 'Th10 Sn6 Ge1 Au1'
_cell_volume 526.94392302
_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 1.00000000 0.73610122 0.74362908 1.0
Th Th1 1 0.26389878 0.26389878 0.74362908 1.0
Th Th2 1 0.33333300 0.66666700 0.50000000 1.0
Th Th3 1 0.66666700 0.33333300 0.50000000 1.0
Th Th4 1 0.73610122 0.73610122 0.25637092 1.0
Th Th5 1 0.73610122 0.00000000 0.74362908 1.0
Th Th6 1 0.00000000 0.26389878 0.25637092 1.0
Th Th7 1 0.26389878 1.00000000 0.25637092 1.0
Th Th8 1 0.33333300 0.66666700 0.00000000 1.0
Th Th9 1 0.66666700 0.33333300 0.00000000 1.0
Sn Sn10 1 0.61517035 0.61517035 0.75235073 1.0
Sn Sn11 1 1.00000000 0.38482965 0.75235073 1.0
Sn Sn12 1 0.38482965 0.00000000 0.75235073 1.0
Sn Sn13 1 0.61517035 1.00000000 0.24764927 1.0
Sn Sn14 1 0.38482965 0.38482965 0.24764927 1.0
Sn Sn15 1 0.00000000 0.61517035 0.24764927 1.0
Ge Ge16 1 0.00000000 0.00000000 0.50000000 1.0
Au Au17 1 0.00000000 0.00000000 0.00000000 1.0
