B2H10C2NClO3
Alexandria ALEXAlex-ID: agm005248117 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E3F10_38_spg2
H4NCl H4C B2O3 C
2023-05-19 15:41:08.304590
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248117).
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 agm005248117
data_agm005248117
_cell_length_a 6.13713
_cell_length_b 8.34906
_cell_length_c 8.57001
_cell_angle_alpha 109.45062
_cell_angle_beta 98.69025
_cell_angle_gamma 93.22431
_cell_volume 406.62293
_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 0.15693 0.87205 0.93983 1.00000
B2 B 0.12192 0.04964 0.88195 1.00000
B3 B 0.87808 0.95036 0.11805 1.00000
B4 B 0.84307 0.12795 0.06017 1.00000
H1 H 0.82711 0.23417 0.77846 1.00000
H2 H 0.96022 0.74282 0.42483 1.00000
H3 H 0.24795 0.47291 0.09898 1.00000
H4 H 0.66119 0.98188 0.27277 1.00000
H5 H 0.12636 0.58330 0.46033 1.00000
H6 H 0.57157 0.50233 0.70796 1.00000
H7 H 0.87364 0.41670 0.53967 1.00000
H8 H 0.49526 0.62249 0.16669 1.00000
H9 H 0.50474 0.37751 0.83331 1.00000
H10 H 0.61320 0.22057 0.19403 1.00000
H11 H 0.75205 0.52709 0.90102 1.00000
H12 H 0.38680 0.77943 0.80597 1.00000
H13 H 0.17289 0.76583 0.22154 1.00000
H14 H 0.34780 0.78597 0.40448 1.00000
H15 H 0.65220 0.21403 0.59552 1.00000
H16 H 0.42843 0.49767 0.29204 1.00000
H17 H 0.05840 0.46283 0.73660 1.00000
H18 H 0.33881 0.01812 0.72723 1.00000
H19 H 0.03978 0.25718 0.57517 1.00000
H20 H 0.94160 0.53717 0.26340 1.00000
C1 C 0.05221 0.63668 0.36681 1.00000
C2 C 0.63888 0.43627 0.79238 1.00000
C3 C 0.36112 0.56373 0.20762 1.00000
C4 C 0.94779 0.36332 0.63319 1.00000
N1 N 0.76392 0.29872 0.69937 1.00000
N2 N 0.23608 0.70128 0.30063 1.00000
Cl1 Cl 0.43503 0.15294 0.35611 1.00000
Cl2 Cl 0.56497 0.84706 0.64389 1.00000
O1 O 0.96880 0.16071 0.94802 1.00000
O2 O 0.29619 0.75283 0.88348 1.00000
O3 O 0.77119 0.90369 0.22691 1.00000
O4 O 0.22881 0.09631 0.77309 1.00000
O5 O 0.03120 0.83929 0.05198 1.00000
O6 O 0.70381 0.24717 0.11652 1.00000
