RbBaS14
Alexandria ALEXAlex-ID: agm005756074 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_101_spg74
RbS7 BaS5 BaS18
2023-07-24 01:35:40.311634
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756074).
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 agm005756074
data_agm005756074
_cell_length_a 11.76467
_cell_length_b 11.76467
_cell_length_c 11.76467
_cell_angle_alpha 140.01460
_cell_angle_beta 86.38784
_cell_angle_gamma 107.26515
_cell_volume 962.66998
_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
Rb1 Rb 0.69274 0.25000 0.44274 1.00000
Rb2 Rb 0.30726 0.75000 0.55726 1.00000
Ba1 Ba 0.00000 0.50000 0.00000 1.00000
Ba2 Ba 0.00000 0.00000 0.50000 1.00000
S1 S 0.70685 0.82002 0.88683 1.00000
S2 S 0.29315 0.17998 0.11317 1.00000
S3 S 0.43320 0.32002 0.11317 1.00000
S4 S 0.56680 0.67998 0.88683 1.00000
S5 S 0.01753 0.38281 0.63471 1.00000
S6 S 0.98247 0.61719 0.36529 1.00000
S7 S 0.24810 0.88281 0.36529 1.00000
S8 S 0.75190 0.11719 0.63471 1.00000
S9 S 0.24577 0.37803 0.86775 1.00000
S10 S 0.75423 0.62197 0.13225 1.00000
S11 S 0.01028 0.87803 0.13225 1.00000
S12 S 0.98972 0.12197 0.86775 1.00000
S13 S 0.68127 0.11846 0.05055 1.00000
S14 S 0.31873 0.36928 0.43718 1.00000
S15 S 0.56791 0.61846 0.43718 1.00000
S16 S 0.43209 0.86928 0.05055 1.00000
S17 S 0.31873 0.88154 0.94945 1.00000
S18 S 0.68127 0.63072 0.56282 1.00000
S19 S 0.43209 0.38154 0.56282 1.00000
S20 S 0.56791 0.13072 0.94945 1.00000
S21 S 0.27914 0.61301 0.16610 1.00000
S22 S 0.72086 0.88696 0.33387 1.00000
S23 S 0.94691 0.11301 0.33387 1.00000
S24 S 0.05309 0.38696 0.16610 1.00000
S25 S 0.72086 0.38699 0.83390 1.00000
S26 S 0.27914 0.11304 0.66613 1.00000
S27 S 0.05309 0.88699 0.66613 1.00000
S28 S 0.94691 0.61304 0.83390 1.00000
