SiH3Br
Alexandria ALEXAlex-ID: agm003716634 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5629_spg31
SiH3Br
2022-04-15 23:25:02.785783
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003716634).
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 agm003716634
data_agm003716634
_cell_length_a 4.52324
_cell_length_b 5.75441
_cell_length_c 7.17967
_cell_angle_alpha 89.80170
_cell_angle_beta 89.99212
_cell_angle_gamma 90.00784
_cell_volume 186.87536
_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
Si1 Si 0.26591 0.74944 0.70061 1.00000
Si2 Si 0.76556 0.60334 0.20096 1.00000
H1 H 0.43829 0.57981 0.20120 1.00000
H2 H 0.39738 0.85184 0.87162 1.00000
H3 H 0.89743 0.50037 0.37216 1.00000
H4 H 0.93859 0.77274 0.70048 1.00000
H5 H 0.89704 0.50082 0.03001 1.00000
H6 H 0.39771 0.85271 0.52944 1.00000
Br1 Br 0.37945 0.37004 0.70118 1.00000
Br2 Br 0.87888 0.98277 0.20003 1.00000
Get direct link