Co2NiSe6
Alexandria ALEXAlex-ID: agm005689702 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2169_spg12
NiSe2 CoSe2
2023-07-06 21:37:34.940961
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689702).
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 agm005689702
data_agm005689702
_cell_length_a 3.61784
_cell_length_b 5.68933
_cell_length_c 11.49404
_cell_angle_alpha 124.43457
_cell_angle_beta 90.00199
_cell_angle_gamma 108.53741
_cell_volume 180.04586
_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 0.66712 0.33425 0.83367 1.00000
Co2 Co 0.33288 0.66575 0.16633 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.99407 0.98815 0.70591 1.00000
Se2 Se 0.65800 0.31600 0.03523 1.00000
Se3 Se 0.34200 0.68400 0.96477 1.00000
Se4 Se 0.67795 0.35589 0.63357 1.00000
Se5 Se 0.32205 0.64411 0.36643 1.00000
Se6 Se 0.00593 0.01185 0.29409 1.00000
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