Co2SeS3
Alexandria ALEXAlex-ID: agm005697763 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2188_spg12
Co3S4 Se CoS2
2023-08-29 22:33:20.703486
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697763).
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 agm005697763
data_agm005697763
_cell_length_a 6.92454
_cell_length_b 6.92453
_cell_length_c 5.36956
_cell_angle_alpha 71.41968
_cell_angle_beta 71.41957
_cell_angle_gamma 60.02949
_cell_volume 207.38835
_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
Co1 Co 0.00000 0.00000 0.00000 1.00000
Co2 Co 0.50000 0.00000 0.00000 1.00000
Co3 Co 0.50000 0.50000 0.00000 1.00000
Co4 Co 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.29178 0.29178 0.25462 1.00000
Se2 Se 0.70822 0.70822 0.74538 1.00000
S1 S 0.20348 0.69836 0.79005 1.00000
S2 S 0.69836 0.20348 0.79005 1.00000
S3 S 0.20137 0.20137 0.79730 1.00000
S4 S 0.30164 0.79652 0.20995 1.00000
S5 S 0.79652 0.30164 0.20995 1.00000
S6 S 0.79863 0.79863 0.20270 1.00000
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