K3(ZnSe2)2
Alexandria ALEXAlex-ID: agm005658563 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_39_spg12
K2Se3 K2Zn3Se4 K2ZnSe2
2023-06-27 06:14:36.550528
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658563).
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 agm005658563
data_agm005658563
_cell_length_a 4.28718
_cell_length_b 7.87463
_cell_length_c 8.88874
_cell_angle_alpha 114.46012
_cell_angle_beta 103.95918
_cell_angle_gamma 89.99713
_cell_volume 263.38590
_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
K1 K 0.12978 0.54833 0.25941 1.00000
K2 K 0.87022 0.45167 0.74059 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.67164 0.95627 0.34314 1.00000
Zn2 Zn 0.32836 0.04373 0.65686 1.00000
Se1 Se 0.52374 0.71410 0.04749 1.00000
Se2 Se 0.21178 0.16202 0.42351 1.00000
Se3 Se 0.47626 0.28590 0.95251 1.00000
Se4 Se 0.78822 0.83798 0.57649 1.00000
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