RbZr4Br7
Alexandria ALEXAlex-ID: agm006046071 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7_151_spg59
ZrBr2 ZrBr RbBr
2023-08-13 02:41:07.714105
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006046071).
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 agm006046071
data_agm006046071
_cell_length_a 5.35420
_cell_length_b 5.72688
_cell_length_c 20.81401
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 638.21634
_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
Rb1 Rb 0.51260 0.68087 0.50000 1.00000
Rb2 Rb 0.01260 0.31913 1.00000 1.00000
Zr1 Zr 0.51295 0.81310 0.85414 1.00000
Zr2 Zr 0.01298 0.83623 0.24371 1.00000
Zr3 Zr 0.51298 0.16377 0.25629 1.00000
Zr4 Zr 0.01295 0.18690 0.64586 1.00000
Zr5 Zr 0.01295 0.18690 0.35414 1.00000
Zr6 Zr 0.51295 0.81310 0.14586 1.00000
Zr7 Zr 0.01298 0.83624 0.75629 1.00000
Zr8 Zr 0.51298 0.16376 0.74371 1.00000
Br1 Br 0.01293 0.82346 0.11138 1.00000
Br2 Br 0.51293 0.17654 0.38862 1.00000
Br3 Br 0.51288 0.29600 0.87928 1.00000
Br4 Br 0.01288 0.70400 0.62072 1.00000
Br5 Br 0.01288 0.70400 0.37928 1.00000
Br6 Br 0.51288 0.29600 0.12072 1.00000
Br7 Br 0.51292 0.66580 0.72709 1.00000
Br8 Br 0.01292 0.33420 0.77291 1.00000
Br9 Br 0.01292 0.33420 0.22709 1.00000
Br10 Br 0.51292 0.66580 0.27291 1.00000
Br11 Br 0.51292 0.78825 0.00000 1.00000
Br12 Br 0.01292 0.21175 0.50000 1.00000
Br13 Br 0.01293 0.82346 0.88862 1.00000
Br14 Br 0.51293 0.17654 0.61138 1.00000
