CsEr2(BS3)2
Alexandria ALEXAlex-ID: agm004575475 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_23_spg12
B2S3 CsBS2 Er2S3 Cs4(BS)9
2022-06-23 06:15:24.610110
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575475).
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 agm004575475
data_agm004575475
_cell_length_a 7.07712
_cell_length_b 7.34410
_cell_length_c 7.30802
_cell_angle_alpha 116.20634
_cell_angle_beta 89.98572
_cell_angle_gamma 61.20374
_cell_volume 287.48411
_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
Cs1 Cs 0.50000 0.00000 0.50000 1.00000
Er1 Er 0.82881 0.34222 0.82597 1.00000
Er2 Er 0.17119 0.65778 0.17403 1.00000
B1 B 0.14776 0.70479 0.76552 1.00000
B2 B 0.85224 0.29521 0.23448 1.00000
S1 S 0.39558 0.64607 0.86395 1.00000
S2 S 0.04092 0.35455 0.13629 1.00000
S3 S 0.07163 0.85691 0.61009 1.00000
S4 S 0.95908 0.64545 0.86371 1.00000
S5 S 0.92837 0.14309 0.38991 1.00000
S6 S 0.60442 0.35393 0.13605 1.00000
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