Pr2AlIr3
Alexandria ALEXAlex-ID: agm005685350 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_9_spg194
Pr2AlIr3
2023-08-07 03:52:49.611768
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685350).
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 agm005685350
data_agm005685350
_cell_length_a 5.67852
_cell_length_b 5.67852
_cell_length_c 8.23516
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 229.97122
_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
Pr1 Pr 0.66667 0.33333 0.43614 1.00000
Pr2 Pr 0.33333 0.66667 0.56386 1.00000
Pr3 Pr 0.33333 0.66667 0.93614 1.00000
Pr4 Pr 0.66667 0.33333 0.06386 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.16798 0.33596 0.25000 1.00000
Ir2 Ir 0.33596 0.16798 0.75000 1.00000
Ir3 Ir 0.83202 0.66404 0.75000 1.00000
Ir4 Ir 0.16798 0.83202 0.25000 1.00000
Ir5 Ir 0.83202 0.16798 0.75000 1.00000
Ir6 Ir 0.66404 0.83202 0.25000 1.00000
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