Na4Cl3O2
Alexandria ALEXAlex-ID: agm005648707 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_350_spg15
Na2ClO2 NaCl
2023-06-27 20:15:46.157555
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648707).
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 agm005648707
data_agm005648707
_cell_length_a 7.50739
_cell_length_b 7.62448
_cell_length_c 7.69890
_cell_angle_alpha 119.68074
_cell_angle_beta 93.09245
_cell_angle_gamma 90.00000
_cell_volume 382.12698
_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
Na1 Na 0.46924 0.71796 0.90538 1.00000
Na2 Na 0.03076 0.81258 0.09462 1.00000
Na3 Na 0.53076 0.28204 0.09462 1.00000
Na4 Na 0.96924 0.18742 0.90538 1.00000
Na5 Na 0.80799 0.65892 0.45297 1.00000
Na6 Na 0.69201 0.20595 0.54703 1.00000
Na7 Na 0.19201 0.34108 0.54703 1.00000
Na8 Na 0.30799 0.79405 0.45297 1.00000
Cl1 Cl 0.11285 0.75542 0.73467 1.00000
Cl2 Cl 0.38715 0.02075 0.26533 1.00000
Cl3 Cl 0.88715 0.24458 0.26533 1.00000
Cl4 Cl 0.61285 0.97925 0.73467 1.00000
Cl5 Cl 0.75000 0.53709 1.00000 1.00000
Cl6 Cl 0.25000 0.46291 0.00000 1.00000
O1 O 0.49225 0.52820 0.42939 1.00000
O2 O 0.00775 0.09881 0.57061 1.00000
O3 O 0.50775 0.47180 0.57061 1.00000
O4 O 0.99225 0.90119 0.42939 1.00000
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