BClF2
Alexandria ALEXAlex-ID: agm073086006 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12641_spg1
BCl3 BF3
2025-04-03 01:51:56.698239
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073086006).
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 agm073086006
data_agm073086006
_cell_length_a 4.31658
_cell_length_b 5.98420
_cell_length_c 10.81118
_cell_angle_alpha 88.67270
_cell_angle_beta 100.24004
_cell_angle_gamma 100.32047
_cell_volume 270.36114
_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
B1 B 0.44018 0.95807 0.47681 1.00000
B2 B 0.19423 0.56624 0.76253 1.00000
B3 B 0.85369 0.26504 0.14175 1.00000
Cl1 Cl 0.85777 0.99711 0.08372 1.00000
Cl2 Cl 0.46969 0.73651 0.38064 1.00000
Cl3 Cl 0.37410 0.33278 0.80972 1.00000
F1 F 0.68329 0.29016 0.23014 1.00000
F2 F 0.02072 0.44964 0.09872 1.00000
F3 F 0.18747 0.72721 0.84410 1.00000
F4 F 0.06090 0.58785 0.64293 1.00000
F5 F 0.61106 0.98471 0.59236 1.00000
F6 F 0.24687 0.10471 0.43661 1.00000
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