CoNi3Se8Br3
Alexandria ALEXAlex-ID: agm047952843 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_40_spg12
NiSeBr CoSe2 Se
2025-01-07 09:42:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047952843).
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 agm047952843
data_agm047952843
_cell_length_a 7.20443
_cell_length_b 7.21595
_cell_length_c 10.86124
_cell_angle_alpha 101.20619
_cell_angle_beta 103.83451
_cell_angle_gamma 120.40655
_cell_volume 438.04058
_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 0.96823 0.46568 0.51097 1.00000
Ni1 Ni 0.47950 0.46667 0.50904 1.00000
Ni2 Ni 0.47916 0.96409 0.51257 1.00000
Ni3 Ni 0.96651 0.95499 0.50966 1.00000
Se1 Se 0.22956 0.05077 0.38964 1.00000
Se2 Se 0.72288 0.87381 0.63234 1.00000
Se3 Se 0.72497 0.05433 0.38714 1.00000
Se4 Se 0.21317 0.86839 0.63306 1.00000
Se5 Se 0.72342 0.54679 0.38543 1.00000
Se6 Se 0.21541 0.37175 0.62135 1.00000
Se7 Se 0.21824 0.55048 0.38567 1.00000
Se8 Se 0.72735 0.37805 0.63454 1.00000
Br1 Br 0.43186 0.54531 0.86692 1.00000
Br2 Br 0.21160 0.94076 0.88918 1.00000
Br3 Br 0.18736 0.97047 0.12872 1.00000
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