K3AsN3(O3F)3
Alexandria ALEXAlex-ID: agm010962963 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D3E9_0_spg36
N2O As2O5 KAsOF4 NO2 KNO3
2024-12-19 12:10:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010962963).
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 agm010962963
data_agm010962963
_cell_length_a 9.05940
_cell_length_b 9.05940
_cell_length_c 7.62769
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.36660
_cell_volume 613.74646
_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 0.96636 0.61022 0.71861 1.00000
K2 K 0.03364 0.38978 0.21861 1.00000
K3 K 0.61022 0.96636 0.21861 1.00000
K4 K 0.38978 0.03364 0.71861 1.00000
K5 K 0.40771 0.59229 0.97998 1.00000
K6 K 0.59229 0.40771 0.47998 1.00000
As1 As 0.86145 0.13855 0.63262 1.00000
As2 As 0.13855 0.86145 0.13262 1.00000
N1 N 0.70534 0.29466 0.01837 1.00000
N2 N 0.29466 0.70534 0.51837 1.00000
N3 N 0.79339 0.69057 0.24781 1.00000
N4 N 0.20661 0.30943 0.74781 1.00000
N5 N 0.69057 0.79339 0.74781 1.00000
N6 N 0.30943 0.20661 0.24781 1.00000
O1 O 0.85796 0.80175 0.15298 1.00000
O2 O 0.14204 0.19825 0.65298 1.00000
O3 O 0.80175 0.85796 0.65298 1.00000
O4 O 0.19825 0.14204 0.15298 1.00000
O5 O 0.27214 0.72786 0.68060 1.00000
O6 O 0.72786 0.27214 0.18060 1.00000
O7 O 0.61844 0.86976 0.84055 1.00000
O8 O 0.38156 0.13024 0.34055 1.00000
O9 O 0.86976 0.61844 0.34055 1.00000
O10 O 0.13024 0.38156 0.84055 1.00000
O11 O 0.34937 0.34399 0.74668 1.00000
O12 O 0.65063 0.65601 0.24668 1.00000
O13 O 0.34399 0.34937 0.24668 1.00000
O14 O 0.65601 0.65063 0.74668 1.00000
O15 O 0.79090 0.40038 0.93907 1.00000
O16 O 0.20910 0.59962 0.43907 1.00000
O17 O 0.40038 0.79090 0.43907 1.00000
O18 O 0.59962 0.20910 0.93907 1.00000
F1 F 0.88685 0.33419 0.55121 1.00000
F2 F 0.11315 0.66581 0.05121 1.00000
F3 F 0.33419 0.88685 0.05121 1.00000
F4 F 0.66581 0.11315 0.55121 1.00000
F5 F 0.91996 0.08004 0.42515 1.00000
F6 F 0.08004 0.91996 0.92515 1.00000
