BaU2CuS5
Alexandria ALEXAlex-ID: agm005176509 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_41_spg140
BaU2S5 Cu
2023-01-19 13:53:21.639067
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176509).
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 agm005176509
data_agm005176509
_cell_length_a 7.55652
_cell_length_b 7.55652
_cell_length_c 8.67300
_cell_angle_alpha 115.82571
_cell_angle_beta 115.82571
_cell_angle_gamma 90.00000
_cell_volume 390.09005
_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 0.25000 0.25000 0.50000 1.00000
Ba2 Ba 0.75000 0.75000 0.50000 1.00000
U1 U 0.15680 0.34320 0.00000 1.00000
U2 U 0.65680 0.15680 0.00000 1.00000
U3 U 0.34320 0.84320 1.00000 1.00000
U4 U 0.84320 0.65680 0.00000 1.00000
Cu1 Cu 0.25000 0.75000 0.50000 1.00000
Cu2 Cu 0.75000 0.25000 0.50000 1.00000
S1 S 0.97931 0.47931 0.25980 1.00000
S2 S 0.71950 0.21950 0.74020 1.00000
S3 S 0.02069 0.52069 0.74020 1.00000
S4 S 0.21950 0.02069 0.74020 1.00000
S5 S 0.52069 0.71950 0.74020 1.00000
S6 S 0.78050 0.97931 0.25980 1.00000
S7 S 0.47931 0.28050 0.25980 1.00000
S8 S 0.28050 0.78050 0.25980 1.00000
S9 S 0.50000 0.50000 0.00000 1.00000
S10 S 0.00000 0.00000 0.00000 1.00000
Get direct link