Zr3CuSb2
Alexandria ALEXAlex-ID: agm005745554 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_315_spg62
Zr5CuSb3 Cu ZrSb
2023-08-17 17:38:39.018425
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005745554).
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 agm005745554
data_agm005745554
_cell_length_a 4.08398
_cell_length_b 10.78868
_cell_length_c 11.57108
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 509.83097
_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
Zr1 Zr 0.25000 0.38466 0.04450 1.00000
Zr2 Zr 0.75000 0.61534 0.95550 1.00000
Zr3 Zr 0.75000 0.88466 0.45550 1.00000
Zr4 Zr 0.25000 0.11534 0.54450 1.00000
Zr5 Zr 0.25000 0.71808 0.22245 1.00000
Zr6 Zr 0.75000 0.28192 0.77755 1.00000
Zr7 Zr 0.75000 0.21807 0.27755 1.00000
Zr8 Zr 0.25000 0.78192 0.72245 1.00000
Zr9 Zr 0.25000 0.43369 0.37355 1.00000
Zr10 Zr 0.75000 0.56631 0.62645 1.00000
Zr11 Zr 0.75000 0.93369 0.12645 1.00000
Zr12 Zr 0.25000 0.06631 0.87355 1.00000
Cu1 Cu 0.25000 0.12476 0.12563 1.00000
Cu2 Cu 0.75000 0.87524 0.87437 1.00000
Cu3 Cu 0.75000 0.62476 0.37437 1.00000
Cu4 Cu 0.25000 0.37524 0.62563 1.00000
Sb1 Sb 0.25000 0.69145 0.48555 1.00000
Sb2 Sb 0.75000 0.30855 0.51445 1.00000
Sb3 Sb 0.75000 0.19145 0.01445 1.00000
Sb4 Sb 0.25000 0.80855 0.98555 1.00000
Sb5 Sb 0.25000 0.99946 0.30977 1.00000
Sb6 Sb 0.75000 0.00054 0.69023 1.00000
Sb7 Sb 0.75000 0.49946 0.19023 1.00000
Sb8 Sb 0.25000 0.50054 0.80977 1.00000
