Cs2Zn(BSe)9
Alexandria ALEXAlex-ID: agm008936744 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9D9_1_spg2
Cs2Zn(BSe)9
2024-10-08 18:17:13.928375
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008936744).
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 agm008936744
data_agm008936744
_cell_length_a 10.19874
_cell_length_b 11.10270
_cell_length_c 11.32038
_cell_angle_alpha 103.69137
_cell_angle_beta 89.92561
_cell_angle_gamma 115.01698
_cell_volume 1121.45314
_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 0.79497 0.16827 0.00892 1.00000
Cs2 Cs 0.20503 0.83173 0.99108 1.00000
Cs3 Cs 0.18588 0.35233 0.52519 1.00000
Cs4 Cs 0.81412 0.64767 0.47481 1.00000
Zn1 Zn 0.30995 0.30525 0.09536 1.00000
Zn2 Zn 0.69005 0.69475 0.90464 1.00000
B1 B 0.50845 0.15845 0.55260 1.00000
B2 B 0.49155 0.84155 0.44740 1.00000
B3 B 0.65801 0.12439 0.58432 1.00000
B4 B 0.34199 0.87561 0.41568 1.00000
B5 B 0.49255 0.05194 0.65113 1.00000
B6 B 0.50745 0.94806 0.34887 1.00000
B7 B 0.34253 0.00734 0.54338 1.00000
B8 B 0.65747 0.99266 0.45662 1.00000
B9 B 0.41463 0.05072 0.40668 1.00000
B10 B 0.58537 0.94928 0.59332 1.00000
B11 B 0.60774 0.12165 0.43241 1.00000
B12 B 0.39226 0.87835 0.56759 1.00000
B13 B 0.73647 0.41767 0.70677 1.00000
B14 B 0.26353 0.58233 0.29323 1.00000
B15 B 0.26559 0.09730 0.79143 1.00000
B16 B 0.73441 0.90270 0.20857 1.00000
B17 B 0.53758 0.25715 0.26225 1.00000
B18 B 0.46242 0.74285 0.73775 1.00000
Se1 Se 0.54084 0.35400 0.62605 1.00000
Se2 Se 0.45916 0.64600 0.37395 1.00000
Se3 Se 0.82830 0.28983 0.68986 1.00000
Se4 Se 0.17170 0.71017 0.31014 1.00000
Se5 Se 0.46181 0.11501 0.82648 1.00000
Se6 Se 0.53819 0.88499 0.17352 1.00000
Se7 Se 0.17197 0.02811 0.62054 1.00000
Se8 Se 0.82803 0.97189 0.37946 1.00000
Se9 Se 0.34259 0.13062 0.29274 1.00000
Se10 Se 0.65741 0.86938 0.70726 1.00000
Se11 Se 0.71400 0.26467 0.34158 1.00000
Se12 Se 0.28600 0.73533 0.65842 1.00000
Se13 Se 0.85288 0.60811 0.79860 1.00000
Se14 Se 0.14712 0.39189 0.20140 1.00000
Se15 Se 0.14948 0.13615 0.91834 1.00000
Se16 Se 0.85052 0.86385 0.08166 1.00000
Se17 Se 0.56374 0.37556 0.15383 1.00000
Se18 Se 0.43626 0.62444 0.84617 1.00000
