ZnCu31
Alexandria ALEXAlex-ID: agm079042765 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB31_0_spg1
Zn8Cu5 Cu
2025-01-09 06:10:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079042765).
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 agm079042765
data_agm079042765
_cell_length_a 6.11959
_cell_length_b 7.97057
_cell_length_c 8.00126
_cell_angle_alpha 85.11439
_cell_angle_beta 86.96504
_cell_angle_gamma 81.00986
_cell_volume 383.76793
_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
Zn1 Zn 0.39046 0.67742 0.38022 1.00000
Cu1 Cu 0.04714 0.38478 0.24453 1.00000
Cu2 Cu 0.89034 0.67742 0.88025 1.00000
Cu3 Cu 0.20308 0.42714 0.94267 1.00000
Cu4 Cu 0.79705 0.38508 0.99454 1.00000
Cu5 Cu 0.01558 0.17725 0.50525 1.00000
Cu6 Cu 0.92209 0.88520 0.62013 1.00000
Cu7 Cu 0.95343 0.42703 0.69309 1.00000
Cu8 Cu 0.32807 0.92842 0.56885 1.00000
Cu9 Cu 0.35951 0.13495 0.30715 1.00000
Cu10 Cu 0.57834 0.92729 0.81783 1.00000
Cu11 Cu 0.67311 0.88607 0.36998 1.00000
Cu12 Cu 0.51576 0.17717 0.00496 1.00000
Cu13 Cu 0.10925 0.13543 0.05695 1.00000
Cu14 Cu 0.82786 0.92762 0.06751 1.00000
Cu15 Cu 0.26566 0.17734 0.75564 1.00000
Cu16 Cu 0.73576 0.63476 0.18125 1.00000
Cu17 Cu 0.60976 0.13510 0.55755 1.00000
Cu18 Cu 0.13912 0.67748 0.12891 1.00000
Cu19 Cu 0.76509 0.17768 0.25500 1.00000
Cu20 Cu 0.23383 0.63510 0.68388 1.00000
Cu21 Cu 0.45330 0.42634 0.19157 1.00000
Cu22 Cu 0.64186 0.67730 0.63163 1.00000
Cu23 Cu 0.29676 0.38373 0.49528 1.00000
Cu24 Cu 0.98273 0.63500 0.43229 1.00000
Cu25 Cu 0.54684 0.38506 0.74497 1.00000
Cu26 Cu 0.42145 0.88615 0.11862 1.00000
Cu27 Cu 0.70474 0.42607 0.44303 1.00000
Cu28 Cu 0.48439 0.63533 0.93229 1.00000
Cu29 Cu 0.85952 0.13522 0.80711 1.00000
Cu30 Cu 0.07638 0.92872 0.31725 1.00000
Cu31 Cu 0.17174 0.88535 0.86983 1.00000
