Pr4Ir2Br3
Alexandria ALEXAlex-ID: agm005692453 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
Pr2IrBr PrIrBr Pr3IrBr3
2023-06-30 19:18:19.616054
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692453).
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 agm005692453
data_agm005692453
_cell_length_a 4.16722
_cell_length_b 4.16721
_cell_length_c 18.87138
_cell_angle_alpha 90.00813
_cell_angle_beta 89.99186
_cell_angle_gamma 120.00289
_cell_volume 283.80068
_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 0.33370 0.66630 0.87225 1.00000
Pr2 Pr 0.99958 0.00041 0.29807 1.00000
Pr3 Pr 0.00042 0.99959 0.70193 1.00000
Pr4 Pr 0.66630 0.33370 0.12775 1.00000
Ir1 Ir 0.66705 0.33295 0.79170 1.00000
Ir2 Ir 0.33295 0.66705 0.20830 1.00000
Br1 Br 0.66628 0.33372 0.40170 1.00000
Br2 Br 0.00000 0.00000 0.00000 1.00000
Br3 Br 0.33372 0.66628 0.59830 1.00000
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