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PuBe4

Alexandria ALEX

Alex-ID: agm006186089 · Space group: Pm-3m (#221)

Basic Information

Formula
PuBe4
Alex-ID
agm006186089
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
112.11
ų
Cell a
4.8219
Å
Cell b
4.8219
Å
Cell c
4.8219
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBe4
Be
4.00 · 80.0%
Pu
1.00 · 20.0%

Energy & Stability

Energy above hull
2.4824
eV/atom
Formation energy
2.3786
eV/atom
Corrected total energy
-17.3439
eV
Raw total energy
-17.3439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5389
Total magnetisation
7.1408
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

PuBe13 Pu

Computed at

2023-09-27 21:05:41

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: agm006186089).

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 agm006186089
data_agm006186089
_cell_length_a     4.82187
_cell_length_b     4.82187
_cell_length_c     4.82187
_cell_angle_alpha  89.99945
_cell_angle_beta   89.99935
_cell_angle_gamma  89.99935
_cell_volume       112.11030
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.50000 1.00000
  Be4 Be 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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