NiAs2S2Cl3O7
Alexandria ALEXAlex-ID: agm010734347 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E7_1_spg11
As2SO6 AsCl3 Ni3S4 SO2 NiSO4
2025-03-08 05:44:24.479630
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010734347).
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 agm010734347
data_agm010734347
_cell_length_a 7.33678
_cell_length_b 8.86847
_cell_length_c 9.63173
_cell_angle_alpha 76.08790
_cell_angle_beta 88.30420
_cell_angle_gamma 89.15722
_cell_volume 608.02925
_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
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.50000 0.50000 1.00000
As1 As 0.29872 0.29477 0.72711 1.00000
As2 As 0.70128 0.70523 0.27289 1.00000
As3 As 0.24142 0.75794 0.78672 1.00000
As4 As 0.75858 0.24206 0.21328 1.00000
S1 S 0.23552 0.80535 0.30024 1.00000
S2 S 0.76448 0.19465 0.69976 1.00000
S3 S 0.25614 0.23748 0.42782 1.00000
S4 S 0.74386 0.76252 0.57218 1.00000
Cl1 Cl 0.25415 0.53058 0.94484 1.00000
Cl2 Cl 0.74585 0.46942 0.05516 1.00000
Cl3 Cl 0.00542 0.85793 0.88441 1.00000
Cl4 Cl 0.54162 0.12403 0.12210 1.00000
Cl5 Cl 0.99458 0.14207 0.11559 1.00000
Cl6 Cl 0.45838 0.87597 0.87790 1.00000
O1 O 0.89342 0.32806 0.67221 1.00000
O2 O 0.46508 0.67021 0.31731 1.00000
O3 O 0.10658 0.67194 0.32779 1.00000
O4 O 0.53492 0.32979 0.68269 1.00000
O5 O 0.91468 0.66907 0.60805 1.00000
O6 O 0.42638 0.33125 0.39030 1.00000
O7 O 0.08532 0.33093 0.39195 1.00000
O8 O 0.57362 0.66875 0.60970 1.00000
O9 O 0.24225 0.46777 0.60039 1.00000
O10 O 0.75775 0.53223 0.39961 1.00000
O11 O 0.25314 0.15539 0.58908 1.00000
O12 O 0.74686 0.84461 0.41092 1.00000
O13 O 0.25391 0.87443 0.42174 1.00000
O14 O 0.74609 0.12557 0.57826 1.00000
