NaCl5
Alexandria ALEXAlex-ID: agm005546400 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_677_spg8
NaCl5
2023-05-29 07:02:41.901773
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005546400).
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 agm005546400
data_agm005546400
_cell_length_a 4.29645
_cell_length_b 4.75763
_cell_length_c 11.89302
_cell_angle_alpha 104.43343
_cell_angle_beta 90.00013
_cell_angle_gamma 116.84202
_cell_volume 208.27497
_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 0.06337 0.12673 0.06350 1.00000
Cl1 Cl 0.44432 0.88863 0.62896 1.00000
Cl2 Cl 0.58401 0.16803 0.25013 1.00000
Cl3 Cl 0.61695 0.23390 0.78293 1.00000
Cl4 Cl 0.76187 0.52374 0.40977 1.00000
Cl5 Cl 0.36282 0.72564 0.03137 1.00000
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