In2B2F7
Alexandria ALEXAlex-ID: agm005569746 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_587_spg12
InBF4 In B
2023-06-03 23:56:09.259411
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005569746).
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 agm005569746
data_agm005569746
_cell_length_a 7.31786
_cell_length_b 5.29043
_cell_length_c 5.29039
_cell_angle_alpha 104.10824
_cell_angle_beta 79.35585
_cell_angle_gamma 79.35553
_cell_volume 189.46424
_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
In1 In 0.50000 0.69803 0.30197 1.00000
In2 In 0.50000 0.30197 0.69803 1.00000
B1 B 0.05393 0.21458 0.21458 1.00000
B2 B 0.94607 0.78542 0.78542 1.00000
F1 F 0.16034 0.34395 0.06774 1.00000
F2 F 0.83966 0.93226 0.65605 1.00000
F3 F 0.83966 0.65605 0.93226 1.00000
F4 F 0.16034 0.06774 0.34395 1.00000
F5 F 0.12190 0.62929 0.62929 1.00000
F6 F 0.00000 0.00000 0.00000 1.00000
F7 F 0.87810 0.37071 0.37071 1.00000
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