NaClO4
Alexandria ALEXAlex-ID: agm003733673 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_52_spg15
NaClO4
2022-04-18 19:35:39.584829
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003733673).
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 agm003733673
data_agm003733673
_cell_length_a 5.24213
_cell_length_b 5.09184
_cell_length_c 6.59752
_cell_angle_alpha 112.69904
_cell_angle_beta 118.21799
_cell_angle_gamma 90.00000
_cell_volume 139.50115
_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 0.75000 0.77030 1.00000 1.00000
Na2 Na 0.25000 0.22970 0.00000 1.00000
Cl1 Cl 0.50000 0.00000 0.50000 1.00000
Cl2 Cl 0.00000 0.50000 0.50000 1.00000
O1 O 0.77538 0.49515 0.23891 1.00000
O2 O 0.63240 0.10128 0.35523 1.00000
O3 O 0.27538 0.74376 0.23891 1.00000
O4 O 0.13240 0.25395 0.35523 1.00000
O5 O 0.36760 0.89872 0.64477 1.00000
O6 O 0.22462 0.50485 0.76109 1.00000
O7 O 0.86760 0.74605 0.64477 1.00000
O8 O 0.72462 0.25624 0.76109 1.00000
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