Ac2YAuSe5
Alexandria ALEXAlex-ID: agm005152256 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
AcYSe3 AcSe2 Au
2023-01-19 13:51:54.372470
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152256).
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 agm005152256
data_agm005152256
_cell_length_a 4.27206
_cell_length_b 9.31425
_cell_length_c 12.74497
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.25759
_cell_volume 493.62015
_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
Ac1 Ac 0.87697 0.75393 0.81429 1.00000
Ac2 Ac 0.11641 0.23282 0.68932 1.00000
Ac3 Ac 0.12303 0.24607 0.31429 1.00000
Ac4 Ac 0.88359 0.76718 0.18932 1.00000
Y1 Y 0.81044 0.62089 0.50993 1.00000
Y2 Y 0.18956 0.37911 0.00993 1.00000
Au1 Au 0.55551 0.11103 0.95348 1.00000
Au2 Au 0.44449 0.88897 0.45348 1.00000
Se1 Se 0.35122 0.70244 0.00448 1.00000
Se2 Se 0.69734 0.39468 0.85129 1.00000
Se3 Se 0.49930 0.99859 0.76746 1.00000
Se4 Se 0.29298 0.58596 0.66604 1.00000
Se5 Se 0.95822 0.91645 0.56769 1.00000
Se6 Se 0.64878 0.29756 0.50448 1.00000
Se7 Se 0.30266 0.60532 0.35129 1.00000
Se8 Se 0.50070 0.00141 0.26746 1.00000
Se9 Se 0.70702 0.41404 0.16604 1.00000
Se10 Se 0.04178 0.08355 0.06769 1.00000
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