Pa3Al7Ir4
Alexandria ALEXAlex-ID: agm005703377 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_31_spg12
Pa2(Al3Ir)3 PaAlIr Al21Ir8
2023-06-29 16:02:29.020777
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005703377).
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 agm005703377
data_agm005703377
_cell_length_a 4.23846
_cell_length_b 7.90484
_cell_length_c 8.51149
_cell_angle_alpha 69.07052
_cell_angle_beta 75.58258
_cell_angle_gamma 74.44920
_cell_volume 252.85878
_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 0.30430 0.19191 0.19949 1.00000
Pa2 Pa 0.69570 0.80809 0.80051 1.00000
Pa3 Pa 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.31867 0.84216 0.52050 1.00000
Al2 Al 0.49302 0.21506 0.79890 1.00000
Al3 Al 0.84537 0.38257 0.92670 1.00000
Al4 Al 0.68133 0.15784 0.47950 1.00000
Al5 Al 0.15463 0.61743 0.07330 1.00000
Al6 Al 0.00000 0.00000 0.00000 1.00000
Al7 Al 0.50698 0.78494 0.20110 1.00000
Ir1 Ir 0.66123 0.44994 0.22759 1.00000
Ir2 Ir 0.33877 0.55006 0.77241 1.00000
Ir3 Ir 0.88804 0.88375 0.34018 1.00000
Ir4 Ir 0.11196 0.11625 0.65982 1.00000
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