Y4BCl5
Alexandria ALEXAlex-ID: agm013676027 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_9_spg12
Y4BCl6 Y3BCl3 Y
2024-09-25 16:09:35.469717
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013676027).
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 agm013676027
data_agm013676027
_cell_length_a 9.58774
_cell_length_b 9.58774
_cell_length_c 7.85338
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 156.94766
_cell_volume 282.68352
_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
Y1 Y 0.12979 0.87021 0.00000 1.00000
Y2 Y 0.50000 0.50000 0.21919 1.00000
Y3 Y 0.87021 0.12979 0.00000 1.00000
Y4 Y 0.50000 0.50000 0.78081 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.65199 0.34801 0.24205 1.00000
Cl2 Cl 0.65199 0.34801 0.75795 1.00000
Cl3 Cl 0.34801 0.65199 0.24205 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
Cl5 Cl 0.34801 0.65199 0.75795 1.00000
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