CaAlCu3Si
Alexandria ALEXAlex-ID: agm005043632 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_367_spg63
Ca2Al11Cu15 CaCuSi CaAlCu4 Ca(CuSi)2
2022-07-05 11:08:38.408422
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005043632).
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 agm005043632
data_agm005043632
_cell_length_a 5.57866
_cell_length_b 6.29529
_cell_length_c 6.67914
_cell_angle_alpha 118.11643
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 206.88578
_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 0.75000 0.29182 0.58364 1.00000
Ca2 Ca 0.25000 0.70818 0.41636 1.00000
Al1 Al 0.25000 0.95892 0.91784 1.00000
Al2 Al 0.75000 0.04108 0.08216 1.00000
Cu1 Cu 0.25000 0.16349 0.32697 1.00000
Cu2 Cu 0.00000 0.30550 0.00000 1.00000
Cu3 Cu 0.50000 0.69450 1.00000 1.00000
Cu4 Cu 0.50000 0.30550 0.00000 1.00000
Cu5 Cu 0.00000 0.69450 1.00000 1.00000
Cu6 Cu 0.75000 0.83651 0.67303 1.00000
Si1 Si 0.25000 0.36691 0.73383 1.00000
Si2 Si 0.75000 0.63309 0.26617 1.00000
Get direct link