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Pu(AlB)2

Alexandria ALEX

Alex-ID: agm002256404 · Space group: Fddd (#70)

Basic Information

Formula
Pu(AlB)2
Alex-ID
agm002256404
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
151.53
ų
Cell a
5.8143
Å
Cell b
5.8143
Å
Cell c
5.8710
Å
α angle
113.41
°
β angle
113.41
°
γ angle
101.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AlB)2
B
4.00 · 40.0%
Al
4.00 · 40.0%
Pu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4004
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-70.0781
eV
Raw total energy
-70.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
19.0133
Total magnetisation
9.5068
μB

Additional Information

Prototype ID

AB2C2_172_spg15

Decomposition

PuAlB4 PuAl3

Computed at

2019-01-06 21:34:36

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: agm002256404).

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 agm002256404
data_agm002256404
_cell_length_a     5.81427
_cell_length_b     5.81427
_cell_length_c     5.87102
_cell_angle_alpha  113.40643
_cell_angle_beta   113.40643
_cell_angle_gamma  101.40540
_cell_volume       151.52635
_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
  B1 B 0.83233 0.16767 0.75000 1.00000
  B2 B 0.58233 0.41767 0.25000 1.00000
  B3 B 0.41767 0.58233 0.75000 1.00000
  B4 B 0.16767 0.83233 0.25000 1.00000
  Al1 Al 0.76440 0.51440 0.02880 1.00000
  Al2 Al 0.51440 0.76440 0.52880 1.00000
  Al3 Al 0.23560 0.48560 0.97120 1.00000
  Al4 Al 0.48560 0.23560 0.47120 1.00000
  Pu1 Pu 0.12500 0.87500 0.75000 1.00000
  Pu2 Pu 0.87500 0.12500 0.25000 1.00000
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