Cs3AsN3(O3F)3
Alexandria ALEXAlex-ID: agm010962974 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D3E9_0_spg36
N2O CsAsOF4 CsAs3O8 NO2 CsNO3
2024-12-28 08:42:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010962974).
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 agm010962974
data_agm010962974
_cell_length_a 9.74739
_cell_length_b 9.74739
_cell_length_c 8.08833
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.57297
_cell_volume 752.86258
_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
Cs1 Cs 0.97170 0.62554 0.72021 1.00000
Cs2 Cs 0.02830 0.37446 0.22021 1.00000
Cs3 Cs 0.62554 0.97170 0.22021 1.00000
Cs4 Cs 0.37446 0.02830 0.72021 1.00000
Cs5 Cs 0.42309 0.57691 0.99663 1.00000
Cs6 Cs 0.57691 0.42309 0.49663 1.00000
As1 As 0.85236 0.14764 0.63565 1.00000
As2 As 0.14764 0.85236 0.13565 1.00000
N1 N 0.67855 0.32145 0.00993 1.00000
N2 N 0.32145 0.67855 0.50993 1.00000
N3 N 0.82616 0.69884 0.24496 1.00000
N4 N 0.17384 0.30116 0.74496 1.00000
N5 N 0.69884 0.82616 0.74496 1.00000
N6 N 0.30116 0.17384 0.24496 1.00000
O1 O 0.88588 0.79799 0.14878 1.00000
O2 O 0.11412 0.20201 0.64878 1.00000
O3 O 0.79799 0.88588 0.64878 1.00000
O4 O 0.20201 0.11412 0.14878 1.00000
O5 O 0.29200 0.70800 0.65811 1.00000
O6 O 0.70800 0.29200 0.15811 1.00000
O7 O 0.63813 0.89860 0.83863 1.00000
O8 O 0.36187 0.10140 0.33863 1.00000
O9 O 0.89860 0.63813 0.33863 1.00000
O10 O 0.10140 0.36187 0.83863 1.00000
O11 O 0.30593 0.33521 0.74395 1.00000
O12 O 0.69407 0.66479 0.24395 1.00000
O13 O 0.33521 0.30593 0.24395 1.00000
O14 O 0.66479 0.69407 0.74395 1.00000
O15 O 0.75322 0.42525 0.93709 1.00000
O16 O 0.24678 0.57475 0.43709 1.00000
O17 O 0.42525 0.75322 0.43709 1.00000
O18 O 0.57475 0.24678 0.93709 1.00000
F1 F 0.87503 0.33039 0.56449 1.00000
F2 F 0.12497 0.66961 0.06449 1.00000
F3 F 0.33039 0.87503 0.06449 1.00000
F4 F 0.66961 0.12497 0.56449 1.00000
F5 F 0.90392 0.09608 0.43648 1.00000
F6 F 0.09608 0.90392 0.93648 1.00000
