KSbSe2
Alexandria ALEXAlex-ID: agm003086701 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_153_spg13
KSbSe2
2015-03-24 23:44:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003086701).
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 agm003086701
data_agm003086701
_cell_length_a 6.68326
_cell_length_b 6.62249
_cell_length_c 12.59616
_cell_angle_alpha 89.95680
_cell_angle_beta 96.95867
_cell_angle_gamma 89.94631
_cell_volume 553.39626
_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
Sb1 Sb 0.04056 0.79872 0.12113 1.00000
Sb2 Sb 0.95944 0.20128 0.87887 1.00000
Sb3 Sb 0.45944 0.79878 0.37903 1.00000
Sb4 Sb 0.54056 0.20122 0.62097 1.00000
K1 K 0.51609 0.73806 0.87978 1.00000
K2 K 0.48391 0.26194 0.12022 1.00000
K3 K 0.98464 0.73758 0.62032 1.00000
K4 K 0.01536 0.26242 0.37968 1.00000
Se1 Se 0.51480 0.18886 0.38595 1.00000
Se2 Se 0.48520 0.81114 0.61405 1.00000
Se3 Se 0.98446 0.18886 0.11376 1.00000
Se4 Se 0.01554 0.81114 0.88624 1.00000
Se5 Se 0.93236 0.22895 0.64514 1.00000
Se6 Se 0.06764 0.77105 0.35486 1.00000
Se7 Se 0.56756 0.22931 0.85462 1.00000
Se8 Se 0.43244 0.77068 0.14538 1.00000
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