Cs3(BeS2)2
Alexandria ALEXAlex-ID: agm003340974 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_15_spg74
Cs2BeS2 BeS CsS
2022-02-01 22:36:59.017695
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340974).
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 agm003340974
data_agm003340974
_cell_length_a 6.58357
_cell_length_b 10.38054
_cell_length_c 10.38054
_cell_angle_alpha 58.22945
_cell_angle_beta 108.33014
_cell_angle_gamma 108.33015
_cell_volume 562.68794
_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 0.90245 0.99804 0.30479 1.00000
Cs2 Cs 0.59755 0.69521 0.00196 1.00000
Cs3 Cs 0.09755 0.00196 0.69521 1.00000
Cs4 Cs 0.40245 0.30479 0.99804 1.00000
Cs5 Cs 0.25000 0.62080 0.37920 1.00000
Cs6 Cs 0.75000 0.37920 0.62080 1.00000
Be1 Be 0.53245 0.15206 0.41128 1.00000
Be2 Be 0.96755 0.58872 0.84794 1.00000
Be3 Be 0.46755 0.84794 0.58872 1.00000
Be4 Be 0.03245 0.41128 0.15206 1.00000
S1 S 0.41321 0.97810 0.34621 1.00000
S2 S 0.08679 0.65379 0.02190 1.00000
S3 S 0.58679 0.02190 0.65379 1.00000
S4 S 0.91321 0.34621 0.97810 1.00000
S5 S 0.32579 0.32553 0.32477 1.00000
S6 S 0.17421 0.67523 0.67447 1.00000
S7 S 0.67421 0.67447 0.67523 1.00000
S8 S 0.82579 0.32477 0.32553 1.00000
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