Ca3Zn6Cu5
Alexandria ALEXAlex-ID: agm005706941 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C6_6_spg59
CaZn2Cu3 CaZn2
2023-06-30 08:41:14.084655
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706941).
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 agm005706941
data_agm005706941
_cell_length_a 4.22243
_cell_length_b 9.22169
_cell_length_c 12.67826
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 493.66535
_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 0.00000 0.24534 0.69258 1.00000
Ca2 Ca 0.50000 0.75466 0.19258 1.00000
Ca3 Ca 0.50000 0.75466 0.80742 1.00000
Ca4 Ca 0.00000 0.26392 0.00000 1.00000
Ca5 Ca 0.50000 0.73608 0.50000 1.00000
Ca6 Ca 0.00000 0.24534 0.30742 1.00000
Zn1 Zn 0.00000 0.98299 0.85772 1.00000
Zn2 Zn 0.50000 0.01701 0.64228 1.00000
Zn3 Zn 0.50000 0.41395 0.81773 1.00000
Zn4 Zn 0.50000 0.55470 0.00000 1.00000
Zn5 Zn 0.00000 0.44530 0.50000 1.00000
Zn6 Zn 0.00000 0.58605 0.68227 1.00000
Zn7 Zn 0.00000 0.58605 0.31773 1.00000
Zn8 Zn 0.50000 0.97116 0.00000 1.00000
Zn9 Zn 0.00000 0.98299 0.14228 1.00000
Zn10 Zn 0.50000 0.41395 0.18227 1.00000
Zn11 Zn 0.00000 0.02884 0.50000 1.00000
Zn12 Zn 0.50000 0.01701 0.35772 1.00000
Cu1 Cu 0.00000 0.54903 0.88778 1.00000
Cu2 Cu 0.00000 0.86907 0.66384 1.00000
Cu3 Cu 0.00000 0.77813 0.00000 1.00000
Cu4 Cu 0.50000 0.45097 0.61222 1.00000
Cu5 Cu 0.50000 0.22187 0.50000 1.00000
Cu6 Cu 0.00000 0.54903 0.11222 1.00000
Cu7 Cu 0.50000 0.45097 0.38778 1.00000
Cu8 Cu 0.00000 0.86907 0.33616 1.00000
Cu9 Cu 0.50000 0.13093 0.83616 1.00000
Cu10 Cu 0.50000 0.13093 0.16384 1.00000
