CaYPt
Alexandria ALEXAlex-ID: agm005677149 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7266_spg189
Y5Pt3 Ca5Pt2
2023-06-17 02:42:12.365847
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677149).
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 agm005677149
data_agm005677149
_cell_length_a 7.66302
_cell_length_b 8.93336
_cell_length_c 8.93336
_cell_angle_alpha 61.96139
_cell_angle_beta 64.60228
_cell_angle_gamma 64.60228
_cell_volume 467.37197
_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 0.16499 0.04394 0.54394 1.00000
Ca2 Ca 0.75286 0.95606 0.45606 1.00000
Ca3 Ca 0.34159 0.74994 0.24994 1.00000
Ca4 Ca 0.34146 0.25006 0.75006 1.00000
Ca5 Ca 0.75329 0.45595 0.95595 1.00000
Ca6 Ca 0.16520 0.54405 0.04405 1.00000
Y1 Y 0.00957 1.00000 0.00000 1.00000
Y2 Y 0.00957 0.50000 0.50000 1.00000
Y3 Y 0.75372 0.37158 0.37149 1.00000
Y4 Y 0.49678 0.62842 0.62851 1.00000
Y5 Y 0.49678 0.12851 0.12842 1.00000
Y6 Y 0.75372 0.87149 0.87158 1.00000
Pt1 Pt 0.75300 0.25000 0.75000 1.00000
Pt2 Pt 0.75300 0.75000 0.25000 1.00000
Pt3 Pt 0.08704 0.16647 0.16649 1.00000
Pt4 Pt 0.42000 0.83353 0.83351 1.00000
Pt5 Pt 0.42000 0.33351 0.33353 1.00000
Pt6 Pt 0.08704 0.66649 0.66647 1.00000
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