B2AsCl2
Alexandria ALEXAlex-ID: agm005259519 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1093_spg2
B6As As BCl3
2023-05-08 00:48:44.255280
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259519).
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 agm005259519
data_agm005259519
_cell_length_a 7.42085
_cell_length_b 7.61069
_cell_length_c 11.64121
_cell_angle_alpha 99.13665
_cell_angle_beta 101.80052
_cell_angle_gamma 114.70525
_cell_volume 562.17984
_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 0.14859 0.76163 0.71100 1.00000
B2 B 0.85141 0.23837 0.28900 1.00000
B3 B 0.10552 0.71713 0.84855 1.00000
B4 B 0.89448 0.28287 0.15145 1.00000
B5 B 0.89693 0.72603 0.64547 1.00000
B6 B 0.10307 0.27397 0.35453 1.00000
B7 B 0.05519 0.89535 0.78893 1.00000
B8 B 0.94481 0.10465 0.21107 1.00000
As1 As 0.78079 0.65750 0.79921 1.00000
As2 As 0.21921 0.34250 0.20079 1.00000
As3 As 0.91630 0.46280 0.68621 1.00000
As4 As 0.08370 0.53720 0.31379 1.00000
Cl1 Cl 0.73635 0.27239 0.01343 1.00000
Cl2 Cl 0.26365 0.72761 0.98657 1.00000
Cl3 Cl 0.62934 0.16467 0.33926 1.00000
Cl4 Cl 0.37066 0.83533 0.66074 1.00000
Cl5 Cl 0.77188 0.74859 0.50752 1.00000
Cl6 Cl 0.22812 0.25141 0.49248 1.00000
Cl7 Cl 0.14776 0.15531 0.84805 1.00000
Cl8 Cl 0.85224 0.84469 0.15195 1.00000
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