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PuAl2SiH6

Alexandria ALEX

Alex-ID: agm008003892 · Space group: C2/c (#15)

Basic Information

Formula
PuAl2SiH6
Alex-ID
agm008003892
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
195.49
ų
Cell a
7.4266
Å
Cell b
7.4266
Å
Cell c
3.9958
Å
α angle
81.94
°
β angle
81.94
°
γ angle
113.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl2SiH6
Pu
2.00 · 10.0%
Al
4.00 · 20.0%
Si
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
-0.0626
eV/atom
Corrected total energy
-94.6205
eV
Raw total energy
-94.6205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
13.3974
Total magnetisation
-9.7863
μB

Additional Information

Prototype ID

ABC2D6_2371_spg15

Decomposition

PuAlH6 PuAl3Si2 AlH3 Si

Computed at

2024-02-08 07:13:40

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: agm008003892).

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 agm008003892
data_agm008003892
_cell_length_a     7.42655
_cell_length_b     7.42655
_cell_length_c     3.99579
_cell_angle_alpha  81.93862
_cell_angle_beta   81.93862
_cell_angle_gamma  113.43722
_cell_volume       195.48645
_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 0.79101 0.20899 0.75000 1.00000
  Pu2 Pu 0.20899 0.79101 0.25000 1.00000
  Al1 Al 0.64380 0.79191 0.20262 1.00000
  Al2 Al 0.20809 0.35620 0.29738 1.00000
  Al3 Al 0.35620 0.20809 0.79738 1.00000
  Al4 Al 0.79191 0.64380 0.70262 1.00000
  Si1 Si 0.39669 0.60331 0.75000 1.00000
  Si2 Si 0.60331 0.39669 0.25000 1.00000
  H1 H 0.03109 0.71124 0.81237 1.00000
  H2 H 0.28876 0.96891 0.68763 1.00000
  H3 H 0.96891 0.28876 0.18763 1.00000
  H4 H 0.71124 0.03109 0.31237 1.00000
  H5 H 0.82526 0.91269 0.82956 1.00000
  H6 H 0.08731 0.17474 0.67044 1.00000
  H7 H 0.17474 0.08731 0.17044 1.00000
  H8 H 0.91269 0.82526 0.32956 1.00000
  H9 H 0.89251 0.51796 0.43422 1.00000
  H10 H 0.48204 0.10749 0.06578 1.00000
  H11 H 0.10749 0.48204 0.56578 1.00000
  H12 H 0.51796 0.89251 0.93422 1.00000
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