Y3AsSe2
Alexandria ALEXAlex-ID: agm077939062 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Y3AsSe2
2025-01-08 23:35:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077939062).
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 agm077939062
data_agm077939062
_cell_length_a 13.59778
_cell_length_b 12.97103
_cell_length_c 7.10710
_cell_angle_alpha 79.41794
_cell_angle_beta 69.66631
_cell_angle_gamma 30.91575
_cell_volume 586.60568
_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 0.32433 0.84569 0.16492 1.00000
Y2 Y 0.84569 0.32433 0.66506 1.00000
Y3 Y 0.66506 0.16492 0.84569 1.00000
Y4 Y 0.16492 0.66506 0.32433 1.00000
Y5 Y 0.92567 0.40431 0.08508 1.00000
Y6 Y 0.40431 0.92567 0.58494 1.00000
Y7 Y 0.58494 0.08508 0.40431 1.00000
Y8 Y 0.08508 0.58494 0.92567 1.00000
Y9 Y 0.48847 0.01153 0.01153 1.00000
Y10 Y 0.01153 0.48847 0.48847 1.00000
Y11 Y 0.76153 0.23847 0.23847 1.00000
Y12 Y 0.23847 0.76153 0.76153 1.00000
As1 As 0.08359 0.08359 0.91641 1.00000
As2 As 0.91641 0.91641 0.08359 1.00000
As3 As 0.16641 0.16641 0.33359 1.00000
As4 As 0.33359 0.33359 0.16641 1.00000
Se1 Se 0.25116 0.25116 0.74884 1.00000
Se2 Se 0.74884 0.74884 0.25116 1.00000
Se3 Se 0.99884 0.99884 0.50116 1.00000
Se4 Se 0.50116 0.50116 0.99884 1.00000
Se5 Se 0.41764 0.41764 0.58236 1.00000
Se6 Se 0.58236 0.58236 0.41764 1.00000
Se7 Se 0.83236 0.83236 0.66764 1.00000
Se8 Se 0.66764 0.66764 0.83236 1.00000
