Pa3Zn3Cu8
Alexandria ALEXAlex-ID: agm005681277 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_19_spg12
Pa(ZnCu2)2 Pa PaCu5
2023-06-29 09:54:39.969681
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681277).
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 agm005681277
data_agm005681277
_cell_length_a 4.26195
_cell_length_b 7.86613
_cell_length_c 7.86613
_cell_angle_alpha 65.60758
_cell_angle_beta 74.28187
_cell_angle_gamma 74.28186
_cell_volume 227.35669
_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
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Pa2 Pa 0.78760 0.21240 0.21240 1.00000
Pa3 Pa 0.21240 0.78760 0.78760 1.00000
Zn1 Zn 0.50000 0.00000 0.00000 1.00000
Zn2 Zn 1.00000 0.81119 0.18881 1.00000
Zn3 Zn 0.00000 0.18881 0.81119 1.00000
Cu1 Cu 0.63785 0.07623 0.64807 1.00000
Cu2 Cu 0.36215 0.92377 0.35193 1.00000
Cu3 Cu 0.63785 0.64807 0.07623 1.00000
Cu4 Cu 0.36215 0.35193 0.92377 1.00000
Cu5 Cu 0.84044 0.80215 0.51698 1.00000
Cu6 Cu 0.15956 0.19785 0.48302 1.00000
Cu7 Cu 0.84044 0.51698 0.80215 1.00000
Cu8 Cu 0.15956 0.48302 0.19785 1.00000
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