Na2H2Cl5
Alexandria ALEXAlex-ID: agm006502613 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_243_spg46
NaCl5 HCl NaCl
2024-05-11 12:48:03.515130
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006502613).
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 agm006502613
data_agm006502613
_cell_length_a 10.50891
_cell_length_b 10.50891
_cell_length_c 10.50891
_cell_angle_alpha 141.03117
_cell_angle_beta 143.97829
_cell_angle_gamma 54.10636
_cell_volume 426.38860
_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 0.70879 0.06035 0.48568 1.00000
Na2 Na 0.42533 0.93965 0.64845 1.00000
Na3 Na 0.20879 0.72311 0.64845 1.00000
Na4 Na 0.92533 0.27689 0.48568 1.00000
H1 H 0.27642 0.00000 0.27642 1.00000
H2 H 0.77642 0.50000 0.27642 1.00000
H3 H 0.09404 0.48442 0.07846 1.00000
H4 H 0.59404 0.51558 0.60962 1.00000
Cl1 Cl 0.75559 0.26374 0.09025 1.00000
Cl2 Cl 0.82651 0.73626 0.49185 1.00000
Cl3 Cl 0.25559 0.16535 0.49185 1.00000
Cl4 Cl 0.32651 0.83465 0.09025 1.00000
Cl5 Cl 0.01030 0.40235 0.07915 1.00000
Cl6 Cl 0.67680 0.59765 0.60795 1.00000
Cl7 Cl 0.51030 0.43115 0.60795 1.00000
Cl8 Cl 0.17680 0.56885 0.07915 1.00000
Cl9 Cl 0.56191 0.00446 0.06637 1.00000
Cl10 Cl 0.06191 0.99554 0.55746 1.00000
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