Na3MgCl6
Alexandria ALEXAlex-ID: agm002294232 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_7_spg12
NaCl5 Na2MgCl4 Na6MgCl8
2019-01-08 17:07:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002294232).
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
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# CIF generated by HEAS from Alexandria entry agm002294232
data_agm002294232
_cell_length_a 7.11213
_cell_length_b 7.11110
_cell_length_c 7.14416
_cell_angle_alpha 60.11024
_cell_angle_beta 60.08238
_cell_angle_gamma 59.97066
_cell_volume 255.80357
_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 0.20503 0.20588 0.38351 1.00000
Na2 Na 0.50000 0.50000 0.50000 1.00000
Na3 Na 0.79497 0.79412 0.61649 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.78593 0.36055 0.75057 1.00000
Cl2 Cl 0.10227 0.78572 0.75123 1.00000
Cl3 Cl 0.36096 0.10241 0.75013 1.00000
Cl4 Cl 0.63904 0.89759 0.24987 1.00000
Cl5 Cl 0.89773 0.21428 0.24877 1.00000
Cl6 Cl 0.21407 0.63945 0.24943 1.00000
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