Pa2SiIr3
Alexandria ALEXAlex-ID: agm005680823 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_9_spg194
Pa2SiIr3
2023-08-24 23:48:56.105583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005680823).
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 agm005680823
data_agm005680823
_cell_length_a 5.50965
_cell_length_b 5.50965
_cell_length_c 8.03892
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 211.33723
_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
Pa1 Pa 0.66667 0.33333 0.43180 1.00000
Pa2 Pa 0.33333 0.66667 0.56820 1.00000
Pa3 Pa 0.33333 0.66667 0.93180 1.00000
Pa4 Pa 0.66667 0.33333 0.06820 1.00000
Si1 Si 0.00000 0.00000 0.50000 1.00000
Si2 Si 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.16707 0.33415 0.25000 1.00000
Ir2 Ir 0.33415 0.16708 0.75000 1.00000
Ir3 Ir 0.83293 0.66585 0.75000 1.00000
Ir4 Ir 0.16707 0.83292 0.25000 1.00000
Ir5 Ir 0.83293 0.16708 0.75000 1.00000
Ir6 Ir 0.66585 0.83292 0.25000 1.00000
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