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PuBe3Si2

Alexandria ALEX

Alex-ID: agm005806979 · Space group: C2/m (#12)

Basic Information

Formula
PuBe3Si2
Alex-ID
agm005806979
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.06
ų
Cell a
3.7184
Å
Cell b
7.7944
Å
Cell c
7.4102
Å
α angle
53.04
°
β angle
75.47
°
γ angle
76.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBe3Si2
Pu
2.00 · 16.7%
Be
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.1543
eV/atom
Corrected total energy
-74.5642
eV
Raw total energy
-74.5642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
17.4318
Total magnetisation
11.1662
μB

Additional Information

Prototype ID

AB2C3_6_spg12

Decomposition

Pu(BeSi)2 PuBe13 Si

Computed at

2023-08-07 06:19:55.193033

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: agm005806979).

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 agm005806979
data_agm005806979
_cell_length_a     3.71842
_cell_length_b     7.79445
_cell_length_c     7.41023
_cell_angle_alpha  53.04350
_cell_angle_beta   75.46938
_cell_angle_gamma  76.20022
_cell_volume       165.06109
_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 0.85200 0.07037 0.22563 1.00000
  Pu2 Pu 0.14800 0.92963 0.77437 1.00000
  Be1 Be 0.31659 0.45388 0.91294 1.00000
  Be2 Be 0.96112 0.38569 0.69207 1.00000
  Be3 Be 0.58556 0.35687 0.47200 1.00000
  Be4 Be 0.41444 0.64313 0.52800 1.00000
  Be5 Be 0.03888 0.61431 0.30793 1.00000
  Be6 Be 0.68341 0.54612 0.08706 1.00000
  Si1 Si 0.48151 0.18687 0.85011 1.00000
  Si2 Si 0.51849 0.81313 0.14989 1.00000
  Si3 Si 0.80612 0.67912 0.70863 1.00000
  Si4 Si 0.19388 0.32088 0.29137 1.00000
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