Pa3Ir2Os
Alexandria ALEXAlex-ID: agm005759016 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2875_spg14
Pa4Ir3Os Pa4IrOs3
2023-08-24 11:32:13.728680
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759016).
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 agm005759016
data_agm005759016
_cell_length_a 8.33697
_cell_length_b 7.39143
_cell_length_c 12.89648
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 138.85262
_cell_volume 522.91629
_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 0.16744 0.54202 0.59284 1.00000
Pa2 Pa 0.16744 0.04202 0.90716 1.00000
Pa3 Pa 0.29212 0.65807 0.92899 1.00000
Pa4 Pa 0.29212 0.15807 0.57101 1.00000
Pa5 Pa 0.27282 0.64368 0.21985 1.00000
Pa6 Pa 0.27282 0.14368 0.28015 1.00000
Pa7 Pa 0.72718 0.85632 0.71985 1.00000
Pa8 Pa 0.72718 0.35632 0.78015 1.00000
Pa9 Pa 0.70788 0.84193 0.42899 1.00000
Pa10 Pa 0.70788 0.34193 0.07101 1.00000
Pa11 Pa 0.83256 0.95798 0.09284 1.00000
Pa12 Pa 0.83256 0.45798 0.40716 1.00000
Ir1 Ir 0.22893 0.85188 0.74882 1.00000
Ir2 Ir 0.22893 0.35188 0.75118 1.00000
Ir3 Ir 0.34386 0.90062 0.40941 1.00000
Ir4 Ir 0.34386 0.40062 0.09059 1.00000
Ir5 Ir 0.65614 0.59938 0.90941 1.00000
Ir6 Ir 0.65614 0.09938 0.59059 1.00000
Ir7 Ir 0.77107 0.64812 0.24882 1.00000
Ir8 Ir 0.77107 0.14812 0.25118 1.00000
Os1 Os 0.19903 0.87027 0.08674 1.00000
Os2 Os 0.19903 0.37027 0.41326 1.00000
Os3 Os 0.80097 0.62973 0.58674 1.00000
Os4 Os 0.80097 0.12973 0.91326 1.00000
