Ca2DySe3
Alexandria ALEXAlex-ID: agm005646704 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
CaDy3Se4 CaSe
2023-08-07 06:36:29.017840
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646704).
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 agm005646704
data_agm005646704
_cell_length_a 7.19735
_cell_length_b 7.19735
_cell_length_c 13.11875
_cell_angle_alpha 100.55951
_cell_angle_beta 100.55952
_cell_angle_gamma 109.38713
_cell_volume 607.96335
_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
Ca1 Ca 0.99948 0.49948 0.99895 1.00000
Ca2 Ca 0.41713 0.41713 0.83426 1.00000
Ca3 Ca 0.83287 0.33287 0.66574 1.00000
Ca4 Ca 0.25052 0.25052 0.50105 1.00000
Ca5 Ca 0.74948 0.74948 0.49895 1.00000
Ca6 Ca 0.66713 0.16713 0.33426 1.00000
Ca7 Ca 0.58287 0.58287 0.16574 1.00000
Ca8 Ca 0.50052 0.00052 0.00105 1.00000
Dy1 Dy 0.91692 0.91692 0.83384 1.00000
Dy2 Dy 0.33308 0.83308 0.66616 1.00000
Dy3 Dy 0.16692 0.66692 0.33384 1.00000
Dy4 Dy 0.08308 0.08308 0.16616 1.00000
Se1 Se 0.16608 0.67096 0.83160 1.00000
Se2 Se 0.66552 0.16064 0.83160 1.00000
Se3 Se 0.08392 0.07904 0.66840 1.00000
Se4 Se 0.58448 0.58936 0.66840 1.00000
Se5 Se 0.00482 0.50482 0.50000 1.00000
Se6 Se 0.49518 0.99518 0.50000 1.00000
Se7 Se 0.41064 0.41552 0.33160 1.00000
Se8 Se 0.92096 0.91608 0.33160 1.00000
Se9 Se 0.83936 0.33448 0.16840 1.00000
Se10 Se 0.32904 0.83392 0.16840 1.00000
Se11 Se 0.24518 0.24518 1.00000 1.00000
Se12 Se 0.75482 0.75482 0.00000 1.00000
