K2CoSe2
Alexandria ALEXAlex-ID: agm003205221 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_30_spg72
K7(CoSe2)4 K2Se Co
2021-12-03 19:53:25.814899
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003205221).
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
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# CIF generated by HEAS from Alexandria entry agm003205221
data_agm003205221
_cell_length_a 8.12680
_cell_length_b 8.12680
_cell_length_c 8.12680
_cell_angle_alpha 134.94535
_cell_angle_beta 128.76326
_cell_angle_gamma 70.57722
_cell_volume 290.29776
_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 0.75000 0.75000 1.00000
Co2 Co 0.00000 0.25000 0.25000 1.00000
K1 K 0.81633 0.14427 0.67207 1.00000
K2 K 0.18367 0.85573 0.32793 1.00000
K3 K 0.47220 0.64427 0.82793 1.00000
K4 K 0.52780 0.35573 0.17207 1.00000
Se1 Se 0.71354 0.89834 0.81520 1.00000
Se2 Se 0.28646 0.10166 0.18480 1.00000
Se3 Se 0.08314 0.39834 0.68480 1.00000
Se4 Se 0.91686 0.60166 0.31520 1.00000
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