PuAl2SiH6
Alexandria ALEXAlex-ID: agm008003892 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2371_spg15
PuAlH6 PuAl3Si2 AlH3 Si
2024-02-08 07:13:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008003892).
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
@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…
# 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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