KAsS(O2F)2
Alexandria ALEXAlex-ID: agm010874359 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E4_10_spg33
KAsS(O2F)2
2024-10-16 02:51:12.447809
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010874359).
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 agm010874359
data_agm010874359
_cell_length_a 5.34140
_cell_length_b 9.38646
_cell_length_c 11.36957
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 570.03473
_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 0.62309 0.51866 0.66472 1.00000
K2 K 0.12309 0.48134 0.33528 1.00000
K3 K 0.62309 0.01866 0.83528 1.00000
K4 K 0.12309 0.98134 0.16472 1.00000
As1 As 0.07365 0.82435 0.58217 1.00000
As2 As 0.57365 0.17565 0.41783 1.00000
As3 As 0.07365 0.32435 0.91783 1.00000
As4 As 0.57365 0.67565 0.08217 1.00000
S1 S 0.16831 0.69460 0.87800 1.00000
S2 S 0.66831 0.30540 0.12200 1.00000
S3 S 0.16831 0.19460 0.62200 1.00000
S4 S 0.66831 0.80540 0.37800 1.00000
O1 O 0.01425 0.57371 0.83787 1.00000
O2 O 0.51425 0.42629 0.16213 1.00000
O3 O 0.01425 0.07371 0.66213 1.00000
O4 O 0.51425 0.92629 0.33787 1.00000
O5 O 0.38912 0.61803 0.94980 1.00000
O6 O 0.88912 0.38197 0.05020 1.00000
O7 O 0.38912 0.11803 0.55020 1.00000
O8 O 0.88912 0.88197 0.44980 1.00000
O9 O 0.29713 0.76621 0.77928 1.00000
O10 O 0.79713 0.23379 0.22072 1.00000
O11 O 0.29713 0.26621 0.72072 1.00000
O12 O 0.79713 0.73379 0.27928 1.00000
O13 O 0.03566 0.79235 0.95580 1.00000
O14 O 0.53566 0.20765 0.04420 1.00000
O15 O 0.03566 0.29235 0.54420 1.00000
O16 O 0.53566 0.70765 0.45580 1.00000
F1 F 0.04966 0.63321 0.55094 1.00000
F2 F 0.54966 0.36679 0.44906 1.00000
F3 F 0.04966 0.13321 0.94906 1.00000
F4 F 0.54966 0.86679 0.05094 1.00000
F5 F 0.30129 0.69043 0.17479 1.00000
F6 F 0.80129 0.30957 0.82521 1.00000
F7 F 0.30129 0.19043 0.32521 1.00000
F8 F 0.80129 0.80957 0.67479 1.00000
