KBa2SiS4Br
Alexandria ALEXAlex-ID: agm010876530 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E4_11_spg14
KBr Ba2SiS4
2024-12-06 07:01:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010876530).
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 agm010876530
data_agm010876530
_cell_length_a 9.64297
_cell_length_b 8.69371
_cell_length_c 12.45418
_cell_angle_alpha 90.00000
_cell_angle_beta 90.27807
_cell_angle_gamma 90.00000
_cell_volume 1044.06068
_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
K1 K 0.52529 0.90554 0.33446 1.00000
K2 K 0.47471 0.40554 0.16554 1.00000
K3 K 0.47471 0.09446 0.66554 1.00000
K4 K 0.52529 0.59446 0.83446 1.00000
Ba1 Ba 0.97546 0.90843 0.33004 1.00000
Ba2 Ba 0.02454 0.40843 0.16996 1.00000
Ba3 Ba 0.02454 0.09157 0.66996 1.00000
Ba4 Ba 0.97546 0.59157 0.83004 1.00000
Ba5 Ba 0.25786 0.90220 0.03301 1.00000
Ba6 Ba 0.74214 0.40220 0.46699 1.00000
Ba7 Ba 0.74214 0.09780 0.96699 1.00000
Ba8 Ba 0.25786 0.59780 0.53301 1.00000
Si1 Si 0.24508 0.18697 0.39938 1.00000
Si2 Si 0.75492 0.68697 0.10062 1.00000
Si3 Si 0.75492 0.81303 0.60062 1.00000
Si4 Si 0.24508 0.31303 0.89938 1.00000
S1 S 0.57305 0.81575 0.06630 1.00000
S2 S 0.42695 0.31575 0.43370 1.00000
S3 S 0.42695 0.18425 0.93370 1.00000
S4 S 0.57305 0.68425 0.56630 1.00000
S5 S 0.23030 0.13412 0.23170 1.00000
S6 S 0.76970 0.63412 0.26830 1.00000
S7 S 0.76970 0.86588 0.76830 1.00000
S8 S 0.23030 0.36588 0.73170 1.00000
S9 S 0.93535 0.81996 0.06013 1.00000
S10 S 0.06465 0.31996 0.43987 1.00000
S11 S 0.06465 0.18004 0.93987 1.00000
S12 S 0.93535 0.68004 0.56013 1.00000
S13 S 0.23887 0.97998 0.49131 1.00000
S14 S 0.76113 0.47998 0.00869 1.00000
S15 S 0.76113 0.02002 0.50869 1.00000
S16 S 0.23887 0.52002 0.99131 1.00000
Br1 Br 0.75873 0.17385 0.23122 1.00000
Br2 Br 0.24127 0.67385 0.26878 1.00000
Br3 Br 0.24127 0.82615 0.76878 1.00000
Br4 Br 0.75873 0.32615 0.73122 1.00000
