PuBi
传统材料 TRAMP-ID: mp-1002230 · Space group: Pm-3m (#221)
Basic Information
Formula
PuBi
MP-ID
mp-1002230
Elements
2
Sites
2
Density
12.8466
g/cm³
Volume
58.55
ų
Cell a
3.8831
Å
Cell b
3.8831
Å
Cell c
3.8831
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.61 | 2.7458 | 100.0 | (1,1,0) |
| 46.79 | 1.9416 | 18.8 | (2,0,0) |
| 58.20 | 1.5853 | 40.0 | (2,1,1) |
| 68.32 | 1.3729 | 12.5 | (2,2,0) |
| 77.78 | 1.2280 | 17.7 | (3,1,0) |
| 86.90 | 1.1210 | 4.6 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.64167
eV/atom
Energy/atom
-73.07098
eV/atom
Energy above Hull
0.0974
eV/atom
Uncorrected Energy
-73.0710
eV/atom
Volume/atom
29.28
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.8602
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.100090
μB/ų
Elastic Properties
KVRH
33.229
GPa
GVRH
0.486
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
68.372
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-9.786
Lame λ
32.905
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pu · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.559
Family
Binary Alloy
Matrix Element
Pu · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002230
Reference Citation
The crystal structure and related material properties of PuBi were obtained from the Materials Project database (MP-ID: mp-1002230, 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_PuBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88311615
_cell_length_b 3.88311615
_cell_length_c 3.88311615
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuBi
_chemical_formula_sum 'Pu1 Bi1'
_cell_volume 58.55192036
_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
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1.0
