Ba2CoCu2(SO)2
Alexandria ALEXAlex-ID: agm005503278 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E2_0_spg139
BaSO4 BaS Cu Co
2023-03-19 14:38:13.986492
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005503278).
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 agm005503278
data_agm005503278
_cell_length_a 10.32332
_cell_length_b 10.32332
_cell_length_c 10.32332
_cell_angle_alpha 157.69755
_cell_angle_beta 157.69755
_cell_angle_gamma 31.74622
_cell_volume 158.32281
_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 0.59705 0.59705 0.00000 1.00000
Ba2 Ba 0.40295 0.40295 0.00000 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.75000 0.25000 0.50000 1.00000
Cu2 Cu 0.25000 0.75000 0.50000 1.00000
S1 S 0.81846 0.81846 0.00000 1.00000
S2 S 0.18154 0.18154 0.00000 1.00000
O1 O 0.00000 0.50000 0.50000 1.00000
O2 O 0.50000 0.00000 0.50000 1.00000
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