Basic Information
Formula
PuSi2
MP-ID
mp-10186
Elements
2
Sites
3
Density
8.8439
g/cm³
Volume
56.36
ų
Cell a
4.0315
Å
Cell b
4.0315
Å
Cell c
4.0041
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 22.20 | 4.0041 | 20.7 | (0,0,0,1) |
| 25.51 | 3.4914 | 62.3 | (1,0,-1,0) |
| 34.07 | 2.6315 | 100.0 | (1,0,-1,1) |
| 44.97 | 2.0158 | 9.5 | (1,-2,1,0) |
| 44.97 | 2.0158 | 19.1 | (2,-1,-1,0) |
| 45.30 | 2.0020 | 9.3 | (0,0,0,2) |
| 50.70 | 1.8005 | 5.2 | (1,-2,1,1) |
| 50.70 | 1.8005 | 10.4 | (2,-1,-1,1) |
| 52.41 | 1.7457 | 9.4 | (2,0,-2,0) |
| 52.70 | 1.7368 | 6.2 | (1,-1,0,2) |
| 52.70 | 1.7368 | 12.4 | (1,0,-1,2) |
| 57.60 | 1.6002 | 22.8 | (2,0,-2,1) |
| 65.74 | 1.4205 | 6.3 | (1,-2,1,2) |
| 65.74 | 1.4205 | 12.6 | (2,-1,-1,2) |
| 71.49 | 1.3196 | 2.5 | (2,-3,1,0) |
| 71.49 | 1.3196 | 5.1 | (3,-1,-2,0) |
| 71.74 | 1.3158 | 7.6 | (2,0,-2,2) |
| 75.92 | 1.2533 | 10.4 | (3,-2,-1,1) |
| 75.92 | 1.2533 | 10.4 | (3,-1,-2,1) |
| 76.39 | 1.2467 | 3.4 | (1,-1,0,3) |
| 76.39 | 1.2467 | 6.8 | (1,0,-1,3) |
| 82.97 | 1.1638 | 3.4 | (3,-3,0,0) |
| 82.97 | 1.1638 | 1.7 | (3,0,-3,0) |
| 87.23 | 1.1176 | 2.4 | (3,-3,0,1) |
Energy Properties
Formation Energy/atom
-0.58231
eV/atom
Energy/atom
-35.21694
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.2169
eV/atom
Volume/atom
18.79
ų
c/a Ratio
0.9932
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.2152
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.092530
μB/ų
Elastic Properties
KVRH
94.620
GPa
GVRH
49.752
GPa
Young's Modulus E
126.997
GPa
Poisson Ratio ν
0.276
Pugh Ratio K/G
1.902
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.234
Lame λ
61.452
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.623
Family
Binary Alloy
Matrix Element
Si · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10186
Reference Citation
The crystal structure and related material properties of PuSi2 were obtained from the Materials Project database (MP-ID: mp-10186, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_PuSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03154260
_cell_length_b 4.03154294
_cell_length_c 4.00407493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000524
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSi2
_chemical_formula_sum 'Pu1 Si2'
_cell_volume 56.36056629
_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
Pu Pu0 1 -0.00000000 -0.00000000 0.00000000 1.0
Si Si1 1 0.66666700 0.33333300 0.50000000 1.0
Si Si2 1 0.33333300 0.66666700 0.50000000 1.0
