Y6As2PSe3
Alexandria ALEXAlex-ID: agm004599697 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Y2AsSe Y2PSe
2022-06-28 19:56:34.267859
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004599697).
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 agm004599697
data_agm004599697
_cell_length_a 4.08023
_cell_length_b 8.21339
_cell_length_c 9.17980
_cell_angle_alpha 103.45584
_cell_angle_beta 102.84061
_cell_angle_gamma 90.00000
_cell_volume 291.27734
_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 0.34036 0.91375 0.68071 1.00000
Y2 Y 0.66850 0.57596 0.33699 1.00000
Y3 Y 0.65964 0.08625 0.31929 1.00000
Y4 Y 0.00198 0.23354 0.00395 1.00000
Y5 Y 0.99802 0.76646 0.99605 1.00000
Y6 Y 0.33150 0.42404 0.66301 1.00000
As1 As 0.83325 0.66711 0.66651 1.00000
As2 As 0.16675 0.33289 0.33349 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.83213 0.16661 0.66427 1.00000
Se3 Se 0.16787 0.83339 0.33573 1.00000
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