Ca2YSe3
Alexandria ALEXAlex-ID: agm017353072 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
CaY3Se4 CaSe
2025-04-15 04:19:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017353072).
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
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# CIF generated by HEAS from Alexandria entry agm017353072
data_agm017353072
_cell_length_a 7.20123
_cell_length_b 7.20123
_cell_length_c 7.18233
_cell_angle_alpha 80.34171
_cell_angle_beta 99.65829
_cell_angle_gamma 60.19633
_cell_volume 304.57243
_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 0.08339 0.08339 0.75000 1.00000
Ca2 Ca 0.75129 0.75129 0.75000 1.00000
Ca3 Ca 0.91661 0.91661 0.25000 1.00000
Ca4 Ca 0.24871 0.24871 0.25000 1.00000
Y1 Y 0.41601 0.41601 0.75000 1.00000
Y2 Y 0.58399 0.58399 0.25000 1.00000
Se1 Se 0.82639 0.33698 0.99866 1.00000
Se2 Se 0.66302 0.17361 0.49866 1.00000
Se3 Se 0.50000 0.00000 0.00000 1.00000
Se4 Se 0.17361 0.66302 0.00134 1.00000
Se5 Se 0.00000 0.50000 0.50000 1.00000
Se6 Se 0.33698 0.82639 0.50134 1.00000
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