Pr6Ir3IBr2
Alexandria ALEXAlex-ID: agm040351377 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Pr2IrBr Pr2IrI
2025-01-04 00:23:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040351377).
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
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# CIF generated by HEAS from Alexandria entry agm040351377
data_agm040351377
_cell_length_a 10.24645
_cell_length_b 10.24645
_cell_length_c 9.33612
_cell_angle_alpha 69.15453
_cell_angle_beta 110.84547
_cell_angle_gamma 156.32602
_cell_volume 366.64501
_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 0.68110 0.31890 0.05146 1.00000
Pr2 Pr 0.34539 0.65461 0.38748 1.00000
Pr3 Pr 0.31890 0.68110 0.94854 1.00000
Pr4 Pr 0.01308 0.98692 0.71509 1.00000
Pr5 Pr 0.98692 0.01308 0.28491 1.00000
Pr6 Pr 0.65461 0.34539 0.61252 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Ir2 Ir 0.16645 0.83355 0.83094 1.00000
Ir3 Ir 0.83355 0.16645 0.16906 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
Br1 Br 0.16773 0.83227 0.33434 1.00000
Br2 Br 0.83227 0.16773 0.66566 1.00000
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