BaSr2I6
Alexandria ALEXAlex-ID: agm005243364 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_23_spg14
SrI2 BaI2
2024-10-08 23:17:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243364).
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 agm005243364
data_agm005243364
_cell_length_a 8.02142
_cell_length_b 8.78011
_cell_length_c 24.91603
_cell_angle_alpha 92.95099
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1752.48322
_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 0.99349 0.83562 0.59094 1.00000
Ba2 Ba 0.50651 0.83562 0.09094 1.00000
Ba3 Ba 0.49349 0.16438 0.90906 1.00000
Ba4 Ba 0.00651 0.16438 0.40906 1.00000
Sr1 Sr 0.55373 0.74320 0.75507 1.00000
Sr2 Sr 0.04038 0.63290 0.91310 1.00000
Sr3 Sr 0.94627 0.74320 0.25507 1.00000
Sr4 Sr 0.45962 0.63290 0.41310 1.00000
Sr5 Sr 0.54038 0.36710 0.58690 1.00000
Sr6 Sr 0.05373 0.25680 0.74493 1.00000
Sr7 Sr 0.95962 0.36710 0.08690 1.00000
Sr8 Sr 0.44627 0.25680 0.24493 1.00000
I1 I 0.26170 0.98193 0.80405 1.00000
I2 I 0.75488 0.85629 0.86268 1.00000
I3 I 0.26220 0.89601 0.97717 1.00000
I4 I 0.23830 0.98193 0.30405 1.00000
I5 I 0.74512 0.85629 0.36268 1.00000
I6 I 0.23780 0.89601 0.47717 1.00000
I7 I 0.74141 0.59813 0.50956 1.00000
I8 I 0.32520 0.64587 0.65009 1.00000
I9 I 0.81791 0.51606 0.68077 1.00000
I10 I 0.31791 0.48394 0.81923 1.00000
I11 I 0.75859 0.59813 0.00956 1.00000
I12 I 0.82520 0.35413 0.84991 1.00000
I13 I 0.17480 0.64587 0.15009 1.00000
I14 I 0.24141 0.40187 0.99044 1.00000
I15 I 0.68209 0.51606 0.18077 1.00000
I16 I 0.18209 0.48394 0.31923 1.00000
I17 I 0.67480 0.35413 0.34991 1.00000
I18 I 0.25859 0.40187 0.49044 1.00000
I19 I 0.76220 0.10399 0.52283 1.00000
I20 I 0.25488 0.14371 0.63732 1.00000
I21 I 0.76170 0.01807 0.69595 1.00000
I22 I 0.73780 0.10399 0.02283 1.00000
I23 I 0.24512 0.14371 0.13732 1.00000
I24 I 0.73830 0.01807 0.19595 1.00000
