CaAc5Y2
Alexandria ALEXAlex-ID: agm005987948 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_967_spg55
Ca Ac Y
2023-08-21 22:54:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005987948).
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 agm005987948
data_agm005987948
_cell_length_a 7.83375
_cell_length_b 13.27936
_cell_length_c 12.56378
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1306.97550
_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 0.41903 0.75470 1.00000
Ca2 Ca 0.50000 0.58097 0.24530 1.00000
Ca3 Ca 0.50000 0.08097 0.25470 1.00000
Ca4 Ca 0.50000 0.91903 0.74530 1.00000
Ac1 Ac 0.75422 0.16561 0.74677 1.00000
Ac2 Ac 0.75422 0.83439 0.25323 1.00000
Ac3 Ac 0.24578 0.33439 0.24677 1.00000
Ac4 Ac 0.24578 0.66561 0.75323 1.00000
Ac5 Ac 0.24578 0.83439 0.25323 1.00000
Ac6 Ac 0.24578 0.16561 0.74677 1.00000
Ac7 Ac 0.75422 0.66561 0.75323 1.00000
Ac8 Ac 0.75422 0.33439 0.24677 1.00000
Ac9 Ac 0.50000 0.25573 0.99784 1.00000
Ac10 Ac 0.50000 0.74427 0.00216 1.00000
Ac11 Ac 0.50000 0.24427 0.49784 1.00000
Ac12 Ac 0.50000 0.75573 0.50216 1.00000
Ac13 Ac 0.00000 0.25601 0.99604 1.00000
Ac14 Ac 0.00000 0.74399 0.00396 1.00000
Ac15 Ac 0.00000 0.24399 0.49604 1.00000
Ac16 Ac 0.00000 0.75601 0.50396 1.00000
Ac17 Ac 0.75407 0.00000 0.00000 1.00000
Ac18 Ac 0.24593 0.50000 0.50000 1.00000
Ac19 Ac 0.24593 0.00000 0.00000 1.00000
Ac20 Ac 0.75407 0.50000 0.50000 1.00000
Y1 Y 0.00000 0.91728 0.74581 1.00000
Y2 Y 0.00000 0.08272 0.25419 1.00000
Y3 Y 0.00000 0.58272 0.24581 1.00000
Y4 Y 0.00000 0.41728 0.75419 1.00000
Y5 Y 0.75949 0.00000 0.50000 1.00000
Y6 Y 0.24051 0.50000 0.00000 1.00000
Y7 Y 0.24051 0.00000 0.50000 1.00000
Y8 Y 0.75949 0.50000 0.00000 1.00000
