Basic Information
Formula
ThSi2Ni
MP-ID
mp-1025413
Elements
3
Sites
8
Density
8.3106
g/cm³
Volume
138.63
ų
Cell a
4.0886
Å
Cell b
4.1436
Å
Cell c
8.4412
Å
α Angle
104.21
°
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 |
|---|---|---|---|
| 21.72 | 4.0915 | 39.7 | (0,0,2) |
| 22.13 | 4.0168 | 39.3 | (0,1,0) |
| 24.34 | 3.6574 | 52.2 | (1,0,1) |
| 27.02 | 3.2997 | 4.8 | (0,1,1) |
| 30.92 | 2.8921 | 25.4 | (1,0,2) |
| 31.22 | 2.8654 | 76.5 | (1,1,0) |
| 32.83 | 2.7277 | 7.0 | (0,0,3) |
| 34.93 | 2.5685 | 72.6 | (0,1,2) |
| 34.94 | 2.5678 | 100.0 | (1,1,1) |
| 39.72 | 2.2690 | 35.2 | (1,0,3) |
| 41.52 | 2.1749 | 7.9 | (1,1,2) |
| 43.69 | 2.0718 | 29.5 | (0,2,-1) |
| 44.28 | 2.0457 | 1.9 | (0,0,4) |
| 44.31 | 2.0443 | 28.3 | (2,0,0) |
| 49.30 | 1.8483 | 10.0 | (0,2,1) |
| 49.84 | 1.8295 | 17.3 | (1,0,4) |
| 49.87 | 1.8287 | 9.7 | (2,0,2) |
| 50.04 | 1.8227 | 7.7 | (1,1,3) |
| 50.07 | 1.8219 | 10.2 | (2,1,0) |
| 50.64 | 1.8027 | 16.0 | (1,2,0) |
| 52.67 | 1.7378 | 1.7 | (2,1,1) |
| 54.48 | 1.6842 | 10.4 | (1,2,1) |
| 55.16 | 1.6651 | 9.8 | (0,1,4) |
| 55.16 | 1.6651 | 9.8 | (0,1,-5) |
Energy Properties
Formation Energy/atom
-0.85694
eV/atom
Energy/atom
-6.86810
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.6126
eV/atom
Volume/atom
17.33
ų
c/a Ratio
2.0646
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
132.143
GPa
GVRH
76.034
GPa
Young's Modulus E
191.393
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.738
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.279
Lame λ
81.454
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.469
Family
Interstitial Alloy
Matrix Element
Si · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025413
Reference Citation
The crystal structure and related material properties of ThSi2Ni were obtained from the Materials Project database (MP-ID: mp-1025413, 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_ThSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08856079
_cell_length_b 4.14357099
_cell_length_c 8.44114890
_cell_angle_alpha 104.20776009
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi2Ni
_chemical_formula_sum 'Th2 Si4 Ni2'
_cell_volume 138.62936947
_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 0.25000000 0.39358152 0.78716405 1.0
Th Th1 1 0.75000000 0.60641848 0.21283595 1.0
Si Si2 1 0.25000000 0.03943533 0.07887367 1.0
Si Si3 1 0.75000000 0.96056467 0.92112633 1.0
Si Si4 1 0.25000000 0.74905201 0.49810602 1.0
Si Si5 1 0.75000000 0.25094799 0.50189398 1.0
Ni Ni6 1 0.25000000 0.18073221 0.36146541 1.0
Ni Ni7 1 0.75000000 0.81926779 0.63853459 1.0
