Ca2YSe3
Alexandria ALEXAlex-ID: agm005642903 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
CaY3Se4 CaSe
2023-08-07 06:39:43.967195
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642903).
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 agm005642903
data_agm005642903
_cell_length_a 7.20467
_cell_length_b 7.20467
_cell_length_c 13.13204
_cell_angle_alpha 100.56035
_cell_angle_beta 100.56035
_cell_angle_gamma 109.38406
_cell_volume 609.82532
_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 0.99957 0.49957 0.99915 1.00000
Ca2 Ca 0.41706 0.41706 0.83413 1.00000
Ca3 Ca 0.83294 0.33294 0.66587 1.00000
Ca4 Ca 0.25043 0.25043 0.50085 1.00000
Ca5 Ca 0.74957 0.74957 0.49915 1.00000
Ca6 Ca 0.66706 0.16706 0.33413 1.00000
Ca7 Ca 0.58294 0.58294 0.16587 1.00000
Ca8 Ca 0.50043 0.00043 0.00085 1.00000
Y1 Y 0.91694 0.91694 0.83388 1.00000
Y2 Y 0.33306 0.83306 0.66612 1.00000
Y3 Y 0.16694 0.66694 0.33388 1.00000
Y4 Y 0.08306 0.08306 0.16612 1.00000
Se1 Se 0.16619 0.67039 0.83183 1.00000
Se2 Se 0.66564 0.16144 0.83183 1.00000
Se3 Se 0.08381 0.07961 0.66817 1.00000
Se4 Se 0.58436 0.58856 0.66817 1.00000
Se5 Se 0.00411 0.50411 0.50000 1.00000
Se6 Se 0.49589 0.99589 0.50000 1.00000
Se7 Se 0.41144 0.41564 0.33183 1.00000
Se8 Se 0.92039 0.91619 0.33183 1.00000
Se9 Se 0.83856 0.33436 0.16817 1.00000
Se10 Se 0.32961 0.83381 0.16817 1.00000
Se11 Se 0.24589 0.24589 0.00000 1.00000
Se12 Se 0.75411 0.75411 0.00000 1.00000
