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Pu5(AlH)2

Alexandria ALEX

Alex-ID: agm007331187 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu5(AlH)2
Alex-ID
agm007331187
Elements
3
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
363.79
ų
Cell a
9.6702
Å
Cell b
9.6702
Å
Cell c
9.6702
Å
α angle
140.48
°
β angle
140.39
°
γ angle
57.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(AlH)2
Pu
10.00 · 55.6%
Al
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2464
eV/atom
Formation energy
-0.0192
eV/atom
Corrected total energy
-171.6056
eV
Raw total energy
-171.6056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
63.4259
Total magnetisation
35.0764
μB

Additional Information

Prototype ID

A2B2C5_375_spg8

Decomposition

Pu2H5 PuAl2 Pu

Computed at

2024-07-09 18:03:16.538156

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: agm007331187).

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 agm007331187
data_agm007331187
_cell_length_a     9.67018
_cell_length_b     9.67018
_cell_length_c     9.67018
_cell_angle_alpha  140.47835
_cell_angle_beta   140.39173
_cell_angle_gamma  57.19337
_cell_volume       363.79147
_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 0.13448 0.72736 0.09288 1.00000
  Pu2 Pu 0.86552 0.95841 0.59289 1.00000
  Pu3 Pu 0.13448 0.22736 0.59289 1.00000
  Pu4 Pu 0.86552 0.45841 0.09288 1.00000
  Pu5 Pu 0.36550 0.95838 0.09288 1.00000
  Pu6 Pu 0.63450 0.72739 0.59288 1.00000
  Pu7 Pu 0.36550 0.45838 0.59288 1.00000
  Pu8 Pu 0.63450 0.22739 0.09288 1.00000
  Pu9 Pu 0.25012 0.34292 0.09304 1.00000
  Pu10 Pu 0.74988 0.84292 0.09280 1.00000
  Al1 Al 0.50000 0.09289 0.59289 1.00000
  Al2 Al 0.00000 0.59289 0.59289 1.00000
  Al3 Al 0.75018 0.34290 0.59307 1.00000
  Al4 Al 0.24982 0.84290 0.59272 1.00000
  H1 H 0.61681 0.70963 0.09293 1.00000
  H2 H 0.38319 0.47612 0.09283 1.00000
  H3 H 0.11670 0.20963 0.09283 1.00000
  H4 H 0.88330 0.97612 0.09293 1.00000
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