Pu3Si2Ir
Alexandria ALEXAlex-ID: agm005674156 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2056_spg62
Pu3Si Pu2Si2Ir Pu3(SiIr)2
2023-08-25 05:48:15.026609
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674156).
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 agm005674156
data_agm005674156
_cell_length_a 4.41860
_cell_length_b 9.01810
_cell_length_c 11.58072
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 461.46132
_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 0.25000 0.39273 0.04559 1.00000
Pu2 Pu 0.75000 0.60727 0.95441 1.00000
Pu3 Pu 0.75000 0.89273 0.45441 1.00000
Pu4 Pu 0.25000 0.10727 0.54559 1.00000
Pu5 Pu 0.25000 0.71922 0.23643 1.00000
Pu6 Pu 0.75000 0.28078 0.76357 1.00000
Pu7 Pu 0.75000 0.21922 0.26357 1.00000
Pu8 Pu 0.25000 0.78078 0.73643 1.00000
Pu9 Pu 0.25000 0.36450 0.33012 1.00000
Pu10 Pu 0.75000 0.63550 0.66988 1.00000
Pu11 Pu 0.75000 0.86450 0.16988 1.00000
Pu12 Pu 0.25000 0.13550 0.83012 1.00000
Si1 Si 0.25000 0.65134 0.49161 1.00000
Si2 Si 0.75000 0.34866 0.50839 1.00000
Si3 Si 0.75000 0.15134 0.00839 1.00000
Si4 Si 0.25000 0.84866 0.99161 1.00000
Si5 Si 0.25000 0.02086 0.30696 1.00000
Si6 Si 0.75000 0.97914 0.69304 1.00000
Si7 Si 0.75000 0.52086 0.19304 1.00000
Si8 Si 0.25000 0.47914 0.80696 1.00000
Ir1 Ir 0.25000 0.09279 0.10446 1.00000
Ir2 Ir 0.75000 0.90721 0.89554 1.00000
Ir3 Ir 0.75000 0.59279 0.39554 1.00000
Ir4 Ir 0.25000 0.40721 0.60446 1.00000
