CaY3Tl2
Alexandria ALEXAlex-ID: agm005607352 · Space group: Pmc2_1 (#26)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_208_spg26
CaYTl Y5Tl3 Y
2023-08-07 08:31:48.548408
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607352).
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 agm005607352
data_agm005607352
_cell_length_a 5.38645
_cell_length_b 6.87468
_cell_length_c 9.43406
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 349.34433
_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 0.50000 0.50639 0.51938 1.00000
Ca2 Ca 0.50000 0.00639 0.48062 1.00000
Y1 Y 0.00000 0.49316 0.98423 1.00000
Y2 Y 0.00000 0.99316 0.01577 1.00000
Y3 Y 0.50000 0.72204 0.16799 1.00000
Y4 Y 0.50000 0.22204 0.83201 1.00000
Y5 Y 0.00000 0.27821 0.33031 1.00000
Y6 Y 0.00000 0.77821 0.66969 1.00000
Tl1 Tl 0.50000 0.74319 0.83789 1.00000
Tl2 Tl 0.50000 0.24319 0.16211 1.00000
Tl3 Tl 0.00000 0.25701 0.66529 1.00000
Tl4 Tl 0.00000 0.75701 0.33471 1.00000
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