Pr6AsIr2Br3
Alexandria ALEXAlex-ID: agm004597341 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Pr7Ir3 Pr2IrBr Pr6As5Br Pr2AsBr2
2022-06-26 10:09:00.735919
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004597341).
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 agm004597341
data_agm004597341
_cell_length_a 7.38507
_cell_length_b 7.38507
_cell_length_c 8.08643
_cell_angle_alpha 98.70175
_cell_angle_beta 98.70175
_cell_angle_gamma 119.96405
_cell_volume 364.18850
_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 0.93333 0.58453 0.80012 1.00000
Pr2 Pr 0.71737 0.71737 0.19951 1.00000
Pr3 Pr 0.06667 0.41547 0.19988 1.00000
Pr4 Pr 0.58453 0.93333 0.80012 1.00000
Pr5 Pr 0.28263 0.28263 0.80049 1.00000
Pr6 Pr 0.41547 0.06667 0.19988 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.33305 0.66695 0.00000 1.00000
Ir2 Ir 0.66695 0.33305 0.00000 1.00000
Br1 Br 0.16264 0.83736 0.50000 1.00000
Br2 Br 0.83736 0.16264 0.50000 1.00000
Br3 Br 0.50000 0.50000 0.50000 1.00000
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