NaMoCl3
Alexandria ALEXAlex-ID: agm005899178 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1453_spg12
NaMo6Cl13 NaCl
2023-07-07 20:10:58.180361
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005899178).
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 agm005899178
data_agm005899178
_cell_length_a 3.69028
_cell_length_b 7.28451
_cell_length_c 8.57341
_cell_angle_alpha 81.56379
_cell_angle_beta 90.00702
_cell_angle_gamma 104.68624
_cell_volume 220.36175
_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 0.58384 0.13508 0.27505 1.00000
Na2 Na 0.37223 0.71088 0.14650 1.00000
Mo1 Mo 0.76674 0.50036 0.59510 1.00000
Mo2 Mo 0.18927 0.34555 0.82645 1.00000
Cl1 Cl 0.91729 0.80129 0.38638 1.00000
Cl2 Cl 0.60423 0.17575 0.72334 1.00000
Cl3 Cl 0.35178 0.67015 0.69821 1.00000
Cl4 Cl 0.03874 0.04463 0.03518 1.00000
Cl5 Cl 0.74855 0.46385 0.01755 1.00000
Cl6 Cl 0.20748 0.38208 0.40400 1.00000
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