Ba3Sn(BrO2)2
Alexandria ALEXAlex-ID: agm042562003 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D4_22_spg62
Ba3Sn2O7 Ba4Br6O Ba2SnO4
2024-12-04 05:20:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042562003).
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 agm042562003
data_agm042562003
_cell_length_a 6.53268
_cell_length_b 11.93555
_cell_length_c 13.59219
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1059.79725
_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
Ba1 Ba 0.86465 0.58078 0.17020 1.00000
Ba2 Ba 0.87526 0.25000 0.53782 1.00000
Ba3 Ba 0.13535 0.41922 0.82980 1.00000
Ba4 Ba 0.12474 0.75000 0.46218 1.00000
Ba5 Ba 0.36465 0.41922 0.32980 1.00000
Ba6 Ba 0.62474 0.25000 0.03782 1.00000
Ba7 Ba 0.36465 0.08078 0.32980 1.00000
Ba8 Ba 0.86465 0.91922 0.17020 1.00000
Ba9 Ba 0.63535 0.91922 0.67020 1.00000
Ba10 Ba 0.63535 0.58078 0.67020 1.00000
Ba11 Ba 0.37526 0.75000 0.96218 1.00000
Ba12 Ba 0.13535 0.08078 0.82980 1.00000
Sn1 Sn 0.81632 0.25000 0.27903 1.00000
Sn2 Sn 0.18368 0.75000 0.72097 1.00000
Sn3 Sn 0.68368 0.25000 0.77903 1.00000
Sn4 Sn 0.31632 0.75000 0.22097 1.00000
Br1 Br 0.24545 0.43967 0.57294 1.00000
Br2 Br 0.75455 0.93967 0.42706 1.00000
Br3 Br 0.75455 0.56033 0.42706 1.00000
Br4 Br 0.74545 0.56033 0.92706 1.00000
Br5 Br 0.25455 0.43967 0.07294 1.00000
Br6 Br 0.24545 0.06033 0.57294 1.00000
Br7 Br 0.74545 0.93967 0.92706 1.00000
Br8 Br 0.25455 0.06033 0.07294 1.00000
O1 O 0.71938 0.37853 0.19821 1.00000
O2 O 0.78062 0.12147 0.69821 1.00000
O3 O 0.38352 0.75000 0.60917 1.00000
O4 O 0.21938 0.87853 0.30179 1.00000
O5 O 0.40685 0.25000 0.83832 1.00000
O6 O 0.90685 0.75000 0.66168 1.00000
O7 O 0.59315 0.75000 0.16168 1.00000
O8 O 0.11648 0.75000 0.10917 1.00000
O9 O 0.21938 0.62147 0.30179 1.00000
O10 O 0.28062 0.62147 0.80179 1.00000
O11 O 0.71938 0.12147 0.19821 1.00000
O12 O 0.28062 0.87853 0.80179 1.00000
O13 O 0.61648 0.25000 0.39083 1.00000
O14 O 0.09315 0.25000 0.33832 1.00000
O15 O 0.78062 0.37853 0.69821 1.00000
O16 O 0.88352 0.25000 0.89083 1.00000
