Basic Information
Formula
Th(SiOs)2
MP-ID
mp-3166
Elements
3
Sites
5
Density
12.7462
g/cm³
Volume
87.11
ų
Cell a
4.2276
Å
Cell b
4.2276
Å
Cell c
5.7178
Å
α Angle
111.70
°
β Angle
111.70
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 18.20 | 4.8742 | 11.9 | (0,0,1) |
| 22.93 | 3.8785 | 18.5 | (1,0,0) |
| 22.93 | 3.8785 | 18.5 | (0,1,-1) |
| 29.89 | 2.9893 | 1.2 | (1,1,-1) |
| 29.89 | 2.9893 | 1.2 | (1,-1,0) |
| 34.82 | 2.5763 | 21.3 | (1,0,1) |
| 34.82 | 2.5763 | 7.1 | (0,1,1) |
| 35.22 | 2.5483 | 100.0 | (1,1,-2) |
| 35.22 | 2.5483 | 33.3 | (1,-1,-1) |
| 36.88 | 2.4371 | 24.6 | (0,0,2) |
| 42.78 | 2.1138 | 23.9 | (2,0,-1) |
| 42.78 | 2.1138 | 23.9 | (0,2,-1) |
| 46.85 | 1.9393 | 2.0 | (2,0,0) |
| 46.85 | 1.9393 | 2.0 | (0,2,-2) |
| 48.18 | 1.8889 | 6.6 | (1,-1,2) |
| 49.08 | 1.8560 | 5.3 | (2,1,-1) |
| 49.08 | 1.8560 | 5.3 | (1,2,-2) |
| 51.63 | 1.7705 | 8.4 | (1,0,2) |
| 56.30 | 1.6342 | 1.8 | (2,1,0) |
| 56.30 | 1.6342 | 9.1 | (2,-1,1) |
| 56.30 | 1.6342 | 3.6 | (1,2,0) |
| 57.73 | 1.5968 | 13.9 | (2,0,1) |
| 57.73 | 1.5968 | 6.9 | (0,2,-3) |
| 57.73 | 1.5968 | 6.9 | (0,2,1) |
Energy Properties
Formation Energy/atom
-0.85074
eV/atom
Energy/atom
-40.24939
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.2494
eV/atom
Volume/atom
17.42
ų
c/a Ratio
1.3525
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
183.234
GPa
GVRH
94.675
GPa
Young's Modulus E
242.295
GPa
Poisson Ratio ν
0.280
Pugh Ratio K/G
1.935
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.150
Lame λ
120.117
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.400
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.441
Family
Si-rich Multi-Component
Matrix Element
Si · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3166
Reference Citation
The crystal structure and related material properties of Th(SiOs)2 were obtained from the Materials Project database (MP-ID: mp-3166, 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(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22755600
_cell_length_b 4.22755450
_cell_length_c 5.71783692
_cell_angle_alpha 111.69596963
_cell_angle_beta 111.69596826
_cell_angle_gamma 89.99999400
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(SiOs)2
_chemical_formula_sum 'Th1 Si2 Os2'
_cell_volume 87.11227858
_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 -0.00000000 0.00000000 -0.00000000 1.0
Si Si1 1 0.63202097 0.63202097 0.26404293 1.0
Si Si2 1 0.36797903 0.36797903 0.73595707 1.0
Os Os3 1 0.75000000 0.25000000 0.50000000 1.0
Os Os4 1 0.25000000 0.75000000 0.50000000 1.0
