Ba6SnI5
Alexandria ALEXAlex-ID: agm006122016 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_83_spg12
Ba4SnI4 Ba BaI2
2023-09-08 14:09:26.510456
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006122016).
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 agm006122016
data_agm006122016
_cell_length_a 8.71535
_cell_length_b 8.74198
_cell_length_c 8.69913
_cell_angle_alpha 59.83695
_cell_angle_beta 80.51106
_cell_angle_gamma 70.84658
_cell_volume 541.31921
_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 0.50000 0.17190 0.65619 1.00000
I2 I 0.00000 0.33501 0.32999 1.00000
I3 I 0.50000 0.50000 0.00000 1.00000
I4 I 1.00000 0.66499 0.67001 1.00000
I5 I 0.50000 0.82810 0.34381 1.00000
Ba1 Ba 0.76398 0.07774 0.31821 1.00000
Ba2 Ba 0.23602 0.60405 0.31821 1.00000
Ba3 Ba 0.24227 0.23523 0.00000 1.00000
Ba4 Ba 0.75773 0.76477 1.00000 1.00000
Ba5 Ba 0.76398 0.39595 0.68179 1.00000
Ba6 Ba 0.23602 0.92226 0.68179 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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