Ba(Cu3Sb2)2
Alexandria ALEXAlex-ID: agm003661891 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_181_spg121
Ba(CuSb)2 Sb Cu
2022-04-08 10:59:03.612530
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661891).
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 agm003661891
data_agm003661891
_cell_length_a 6.83544
_cell_length_b 6.83544
_cell_length_c 6.83544
_cell_angle_alpha 92.07910
_cell_angle_beta 118.80698
_cell_angle_gamma 118.80698
_cell_volume 229.73976
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.00000 0.73692 0.43166 1.00000
Cu2 Cu 0.00000 0.43166 0.73692 1.00000
Cu3 Cu 0.69474 0.26308 0.26308 1.00000
Cu4 Cu 0.50000 0.00000 0.50000 1.00000
Cu5 Cu 0.30526 0.56834 0.56834 1.00000
Cu6 Cu 0.50000 0.50000 0.00000 1.00000
Sb1 Sb 0.00000 0.10907 0.51993 1.00000
Sb2 Sb 0.58914 0.48007 0.48007 1.00000
Sb3 Sb 0.00000 0.51993 0.10907 1.00000
Sb4 Sb 0.41086 0.89093 0.89093 1.00000
Get direct link