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PuBe11

Alexandria ALEX

Alex-ID: agm007860751 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
PuBe11
Alex-ID
agm007860751
Elements
2
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
232.49
ų
Cell a
6.9611
Å
Cell b
6.9611
Å
Cell c
6.9611
Å
α angle
100.03
°
β angle
100.03
°
γ angle
130.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuBe11
Pu
2.00 · 8.3%
Be
22.00 · 91.7%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-112.6241
eV
Raw total energy
-112.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8201
Total magnetisation
10.2392
μB

Additional Information

Prototype ID

AB11_17_spg141

Decomposition

PuBe13 Pu

Computed at

2024-05-09 10:25:54.402075

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: agm007860751).

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 agm007860751
data_agm007860751
_cell_length_a     6.96113
_cell_length_b     6.96113
_cell_length_c     6.96113
_cell_angle_alpha  100.02702
_cell_angle_beta   100.02702
_cell_angle_gamma  130.67556
_cell_volume       232.49028
_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 0.75000 0.25000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.38938 0.31083 0.33410 1.00000
  Be2 Be 0.97673 0.05529 0.66590 1.00000
  Be3 Be 0.25000 0.75000 0.50000 1.00000
  Be4 Be 0.00000 0.00000 0.00000 1.00000
  Be5 Be 0.12500 0.37500 0.25000 1.00000
  Be6 Be 0.12500 0.87500 0.25000 1.00000
  Be7 Be 0.62500 0.87500 0.75000 1.00000
  Be8 Be 0.12500 0.87500 0.75000 1.00000
  Be9 Be 0.97673 0.31083 0.92144 1.00000
  Be10 Be 0.30529 0.72673 0.16590 1.00000
  Be11 Be 0.56083 0.13938 0.83410 1.00000
  Be12 Be 0.38938 0.05529 0.07856 1.00000
  Be13 Be 0.68917 0.02327 0.07856 1.00000
  Be14 Be 0.94471 0.61062 0.92144 1.00000
  Be15 Be 0.27327 0.69471 0.83410 1.00000
  Be16 Be 0.86062 0.43917 0.16590 1.00000
  Be17 Be 0.27327 0.43917 0.57856 1.00000
  Be18 Be 0.94471 0.02327 0.33410 1.00000
  Be19 Be 0.68917 0.61062 0.66590 1.00000
  Be20 Be 0.86062 0.69471 0.42144 1.00000
  Be21 Be 0.56083 0.72673 0.42144 1.00000
  Be22 Be 0.30529 0.13938 0.57856 1.00000
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