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PuAlH5

Alexandria ALEX

Alex-ID: agm090809009 · Space group: Cmcm (#63)

Basic Information

Formula
PuAlH5
Alex-ID
agm090809009
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
130.09
ų
Cell a
5.8458
Å
Cell b
5.8458
Å
Cell c
7.2298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAlH5
Pu
2.00 · 14.3%
Al
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2059
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-70.2344
eV
Raw total energy
-70.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
14.2486
Total magnetisation
11.3584
μB

Additional Information

Prototype ID

ABC5_2624_spg63

Decomposition

PuAlH6 Al PuH3

Computed at

2025-05-29 02:56:48

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: agm090809009).

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 agm090809009
data_agm090809009
_cell_length_a     5.84577
_cell_length_b     5.84577
_cell_length_c     7.22984
_cell_angle_alpha  89.99960
_cell_angle_beta   90.00040
_cell_angle_gamma  148.22899
_cell_volume       130.08654
_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 0.67737 0.32263 0.24999 1.00000
  Pu2 Pu 0.32202 0.67799 0.74998 1.00000
  Al1 Al 0.99968 0.00032 0.00000 1.00000
  Al2 Al 0.99971 0.00029 0.50001 1.00000
  H1 H 0.83275 0.16725 0.98781 1.00000
  H2 H 0.16660 0.83340 0.01215 1.00000
  H3 H 0.16663 0.83337 0.48782 1.00000
  H4 H 0.83278 0.16722 0.51215 1.00000
  H5 H 0.66689 0.33311 0.69332 1.00000
  H6 H 0.33248 0.66752 0.30672 1.00000
  H7 H 0.33249 0.66751 0.19332 1.00000
  H8 H 0.66690 0.33310 0.80672 1.00000
  H9 H 0.97004 0.02996 0.75000 1.00000
  H10 H 0.02934 0.97066 0.25000 1.00000
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