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PuAl5H7

Alexandria ALEX

Alex-ID: agm007346503 · Space group: P1 (#1)

Basic Information

Formula
PuAl5H7
Alex-ID
agm007346503
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.52
ų
Cell a
5.7445
Å
Cell b
5.7058
Å
Cell c
5.5626
Å
α angle
119.27
°
β angle
91.14
°
γ angle
119.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl5H7
Pu
1.00 · 7.7%
Al
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.0630
eV/atom
Corrected total energy
-56.5562
eV
Raw total energy
-56.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
3.3383
Total magnetisation
-4.9183
μB

Additional Information

Prototype ID

AB5C7_310_spg1

Decomposition

PuAlH6 AlH3 Al

Computed at

2024-02-08 09:03:06

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: agm007346503).

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 agm007346503
data_agm007346503
_cell_length_a     5.74455
_cell_length_b     5.70581
_cell_length_c     5.56263
_cell_angle_alpha  119.26527
_cell_angle_beta   91.14474
_cell_angle_gamma  119.24281
_cell_volume       130.51896
_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 0.96816 0.92071 0.84386 1.00000
  Al1 Al 0.60612 0.14638 0.19501 1.00000
  Al2 Al 0.23071 0.33331 0.58882 1.00000
  Al3 Al 0.54304 0.59716 0.18307 1.00000
  Al4 Al 0.54333 0.08216 0.68253 1.00000
  Al5 Al 0.10672 0.63172 0.15556 1.00000
  H1 H 0.84970 0.02350 0.55157 1.00000
  H2 H 0.87172 0.59542 0.37729 1.00000
  H3 H 0.17704 0.67042 0.82222 1.00000
  H4 H 0.85334 0.70541 0.07999 1.00000
  H5 H 0.00342 0.23663 0.29012 1.00000
  H6 H 0.52539 0.68377 0.63307 1.00000
  H7 H 0.72131 0.37339 0.59687 1.00000
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