Na5(MoCl6)2
Alexandria ALEXAlex-ID: agm005657876 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_285_spg12
Na2MoCl6 Na3Mo3Cl13 NaCl
2023-06-26 00:23:05.672730
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657876).
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 agm005657876
data_agm005657876
_cell_length_a 7.38746
_cell_length_b 8.77717
_cell_length_c 9.32037
_cell_angle_alpha 109.28197
_cell_angle_beta 90.00000
_cell_angle_gamma 114.88723
_cell_volume 510.60870
_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 0.27184 0.54367 0.56647 1.00000
Na2 Na 0.32996 0.65992 0.21562 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.67004 0.34008 0.78438 1.00000
Na5 Na 0.72816 0.45633 0.43353 1.00000
Mo1 Mo 0.75012 0.00000 0.00000 1.00000
Mo2 Mo 0.24988 1.00000 1.00000 1.00000
Cl1 Cl 0.02824 0.05648 0.18738 1.00000
Cl2 Cl 0.10124 0.69112 0.96429 1.00000
Cl3 Cl 0.58988 0.69112 0.96429 1.00000
Cl4 Cl 0.10464 0.71141 0.43648 1.00000
Cl5 Cl 0.60677 0.71141 0.43648 1.00000
Cl6 Cl 0.47430 0.94859 0.80953 1.00000
Cl7 Cl 0.52570 0.05141 0.19047 1.00000
Cl8 Cl 0.89536 0.28859 0.56352 1.00000
Cl9 Cl 0.39323 0.28859 0.56352 1.00000
Cl10 Cl 0.89876 0.30888 0.03571 1.00000
Cl11 Cl 0.41012 0.30888 0.03571 1.00000
Cl12 Cl 0.97176 0.94352 0.81262 1.00000
Get direct link