CuBPOsS
Alexandria ALEXAlex-ID: agm002128652 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE_244_spg44
POsS B2S3 B3Os2 P2Os Cu
2021-09-28 07:18:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002128652).
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 agm002128652
data_agm002128652
_cell_length_a 3.03239
_cell_length_b 3.03971
_cell_length_c 14.73581
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 135.82841
_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
P1 P 0.00000 0.50000 0.19902 1.00000
P2 P 0.50000 0.00000 0.69902 1.00000
S1 S 0.00000 0.50000 0.93567 1.00000
S2 S 0.50000 0.00000 0.43567 1.00000
B1 B 0.00000 0.00000 0.01080 1.00000
B2 B 0.50000 0.50000 0.51080 1.00000
Os1 Os 0.00000 0.50000 0.62390 1.00000
Os2 Os 0.50000 0.00000 0.12390 1.00000
Cu1 Cu 0.00000 0.00000 0.31725 1.00000
Cu2 Cu 0.50000 0.50000 0.81725 1.00000
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