Y6BeSe3S2
Alexandria ALEXAlex-ID: agm044598613 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Y2SeS Y YBe13 Y6BeSe5
2024-11-14 04:37:17.184503
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044598613).
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
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# CIF generated by HEAS from Alexandria entry agm044598613
data_agm044598613
_cell_length_a 6.93521
_cell_length_b 6.93521
_cell_length_c 7.03752
_cell_angle_alpha 80.56297
_cell_angle_beta 80.56297
_cell_angle_gamma 119.95254
_cell_volume 277.08314
_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
Y1 Y 0.60119 0.92392 0.72939 1.00000
Y2 Y 0.75432 0.75432 0.26954 1.00000
Y3 Y 0.39881 0.07608 0.27061 1.00000
Y4 Y 0.92392 0.60119 0.72939 1.00000
Y5 Y 0.24568 0.24568 0.73046 1.00000
Y6 Y 0.07608 0.39881 0.27061 1.00000
Be1 Be 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.82909 0.17091 0.00000 1.00000
Se2 Se 0.17091 0.82909 0.00000 1.00000
Se3 Se 0.50000 0.50000 0.00000 1.00000
S1 S 0.66581 0.33419 0.50000 1.00000
S2 S 0.33419 0.66581 0.50000 1.00000
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