K3(AsSe2)2
Alexandria ALEXAlex-ID: agm005649455 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_706_spg15
K4As2Se5 KAsSe2 As
2023-06-27 06:22:04.984388
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649455).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005649455
data_agm005649455
_cell_length_a 8.65768
_cell_length_b 9.48453
_cell_length_c 9.08233
_cell_angle_alpha 121.47601
_cell_angle_beta 92.91250
_cell_angle_gamma 90.00000
_cell_volume 634.92118
_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 0.13649 0.77955 0.74429 1.00000
K2 K 0.36351 0.03526 0.25571 1.00000
K3 K 0.86351 0.22045 0.25571 1.00000
K4 K 0.63649 0.96474 0.74429 1.00000
K5 K 0.75000 0.50804 0.00000 1.00000
K6 K 0.25000 0.49196 1.00000 1.00000
As1 As 0.52980 0.53833 0.38329 1.00000
As2 As 0.97020 0.15503 0.61671 1.00000
As3 As 0.47020 0.46167 0.61671 1.00000
As4 As 0.02980 0.84497 0.38329 1.00000
Se1 Se 0.49756 0.71794 0.88362 1.00000
Se2 Se 0.00244 0.83433 0.11638 1.00000
Se3 Se 0.50244 0.28206 0.11638 1.00000
Se4 Se 0.99756 0.16567 0.88362 1.00000
Se5 Se 0.79703 0.61736 0.43716 1.00000
Se6 Se 0.70297 0.18020 0.56284 1.00000
Se7 Se 0.20297 0.38264 0.56284 1.00000
Se8 Se 0.29703 0.81980 0.43716 1.00000
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