RuBr
Alexandria ALEXAlex-ID: agm004449641 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2468_spg70
RuBr3 Ru
2022-05-29 14:40:58.529661
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004449641).
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 agm004449641
data_agm004449641
_cell_length_a 7.80227
_cell_length_b 12.43860
_cell_length_c 7.12594
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 691.56832
_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
Ru1 Ru 0.00000 0.59827 0.00000 1.00000
Ru2 Ru 0.00000 0.40173 0.00000 1.00000
Ru3 Ru 0.25000 0.15173 0.25000 1.00000
Ru4 Ru 0.25000 0.34827 0.25000 1.00000
Ru5 Ru 0.00000 0.09827 0.50000 1.00000
Ru6 Ru 0.00000 0.90173 0.50000 1.00000
Ru7 Ru 0.25000 0.65173 0.75000 1.00000
Ru8 Ru 0.25000 0.84827 0.75000 1.00000
Ru9 Ru 0.50000 0.59827 0.50000 1.00000
Ru10 Ru 0.50000 0.40173 0.50000 1.00000
Ru11 Ru 0.75000 0.15173 0.75000 1.00000
Ru12 Ru 0.75000 0.34827 0.75000 1.00000
Ru13 Ru 0.50000 0.09827 0.00000 1.00000
Ru14 Ru 0.50000 0.90173 0.00000 1.00000
Ru15 Ru 0.75000 0.65173 0.25000 1.00000
Ru16 Ru 0.75000 0.84827 0.25000 1.00000
Br1 Br 0.79341 0.00000 0.00000 1.00000
Br2 Br 0.20659 0.00000 0.00000 1.00000
Br3 Br 0.45659 0.75000 0.25000 1.00000
Br4 Br 0.04341 0.75000 0.25000 1.00000
Br5 Br 0.79341 0.50000 0.50000 1.00000
Br6 Br 0.20659 0.50000 0.50000 1.00000
Br7 Br 0.45659 0.25000 0.75000 1.00000
Br8 Br 0.04341 0.25000 0.75000 1.00000
Br9 Br 0.29341 0.00000 0.50000 1.00000
Br10 Br 0.70659 0.00000 0.50000 1.00000
Br11 Br 0.95659 0.75000 0.75000 1.00000
Br12 Br 0.54341 0.75000 0.75000 1.00000
Br13 Br 0.29341 0.50000 0.00000 1.00000
Br14 Br 0.70659 0.50000 0.00000 1.00000
Br15 Br 0.95659 0.25000 0.25000 1.00000
Br16 Br 0.54341 0.25000 0.25000 1.00000
