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PuSiB

Alexandria ALEX

Alex-ID: agm005658098 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
PuSiB
Alex-ID
agm005658098
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
92.39
ų
Cell a
3.5234
Å
Cell b
5.5147
Å
Cell c
5.5147
Å
α angle
69.35
°
β angle
71.37
°
γ angle
71.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSiB
Pu
2.00 · 33.3%
Si
2.00 · 33.3%
B
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.3982
eV/atom
Corrected total energy
-55.2540
eV
Raw total energy
-55.2540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
15.6659
Total magnetisation
10.2018
μB

Additional Information

Prototype ID

ABC_785_spg71

Decomposition

Pu3Si4 PuB4

Computed at

2023-06-16 21:51:05.044849

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658098).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005658098
data_agm005658098
_cell_length_a     3.52342
_cell_length_b     5.51470
_cell_length_c     5.51470
_cell_angle_alpha  69.34500
_cell_angle_beta   71.36990
_cell_angle_gamma  71.36990
_cell_volume       92.39297
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.75079 0.24921 0.24921 1.00000
  Pu2 Pu 0.24921 0.75079 0.75079 1.00000
  Si1 Si 1.00000 0.31132 0.68868 1.00000
  Si2 Si 0.00000 0.68868 0.31132 1.00000
  B1 B 0.50000 0.86136 0.13864 1.00000
  B2 B 0.50000 0.13864 0.86136 1.00000
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