Sn12Br7ClO8
Alexandria ALEXAlex-ID: agm009014929 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C8D12_0_spg6
Sn3(BrO)2 Sn3(ClO)2
2024-09-23 06:22:46.582074
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009014929).
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 agm009014929
data_agm009014929
_cell_length_a 5.80293
_cell_length_b 10.04529
_cell_length_c 12.29485
_cell_angle_alpha 89.83800
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 716.68946
_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
Sn1 Sn 0.00000 0.27773 0.05245 1.00000
Sn2 Sn 0.00000 0.22089 0.55349 1.00000
Sn3 Sn 0.50000 0.72254 0.94712 1.00000
Sn4 Sn 0.50000 0.77623 0.44719 1.00000
Sn5 Sn 0.00000 0.85146 0.79825 1.00000
Sn6 Sn 0.00000 0.64415 0.29719 1.00000
Sn7 Sn 0.50000 0.14436 0.20187 1.00000
Sn8 Sn 0.50000 0.35413 0.70236 1.00000
Sn9 Sn 0.00000 0.92791 0.07810 1.00000
Sn10 Sn 0.00000 0.57035 0.57749 1.00000
Sn11 Sn 0.50000 0.07189 0.92076 1.00000
Sn12 Sn 0.50000 0.42612 0.42115 1.00000
Br1 Br 0.00000 0.21108 0.79851 1.00000
Br2 Br 0.00000 0.29480 0.29810 1.00000
Br3 Br 0.50000 0.79628 0.20290 1.00000
Br4 Br 0.50000 0.69957 0.70384 1.00000
Br5 Br 0.00000 0.90560 0.38604 1.00000
Br6 Br 0.50000 0.40684 0.11370 1.00000
Br7 Br 0.50000 0.09142 0.61571 1.00000
Cl1 Cl 0.00000 0.61216 0.88679 1.00000
O1 O 0.25547 0.89286 0.92724 1.00000
O2 O 0.74595 0.60585 0.42699 1.00000
O3 O 0.75487 0.10730 0.07228 1.00000
O4 O 0.24570 0.39124 0.57198 1.00000
O5 O 0.24513 0.10730 0.07228 1.00000
O6 O 0.75430 0.39124 0.57198 1.00000
O7 O 0.74453 0.89286 0.92724 1.00000
O8 O 0.25405 0.60585 0.42699 1.00000
