B2H7I
Alexandria ALEXAlex-ID: agm006197890 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_785_spg6
B2H5 B2H4I3 H6I
2024-02-06 21:05:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197890).
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
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# CIF generated by HEAS from Alexandria entry agm006197890
data_agm006197890
_cell_length_a 8.34963
_cell_length_b 7.69400
_cell_length_c 5.94190
_cell_angle_alpha 144.00679
_cell_angle_beta 36.08709
_cell_angle_gamma 126.38906
_cell_volume 130.09624
_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
I1 I 0.77490 0.37577 0.28858 1.00000
H1 H 0.16509 0.74593 0.82620 1.00000
H2 H 0.80425 0.90338 0.04233 1.00000
H3 H 0.43719 0.84801 0.37878 1.00000
H4 H 0.16027 0.12732 0.04092 1.00000
H5 H 0.85685 0.82707 0.03058 1.00000
H6 H 0.41235 0.05378 0.94832 1.00000
H7 H 0.68505 0.55242 0.04008 1.00000
B1 B 0.28398 0.94439 0.83898 1.00000
B2 B 0.65245 0.67932 0.03340 1.00000
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