Na2Re(Cl2O)2
Alexandria ALEXAlex-ID: agm004564992 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4_378_spg12
ReCl4O NaCl ReO3
2022-06-19 20:13:51.947506
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004564992).
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 agm004564992
data_agm004564992
_cell_length_a 6.22592
_cell_length_b 7.49686
_cell_length_c 7.49686
_cell_angle_alpha 56.93679
_cell_angle_beta 60.21406
_cell_angle_gamma 60.21406
_cell_volume 241.94181
_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 0.26526 0.76744 0.76744 1.00000
Na2 Na 0.73474 0.23256 0.23256 1.00000
Re1 Re 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.37804 0.67470 0.14923 1.00000
Cl2 Cl 0.62196 0.85077 0.32530 1.00000
Cl3 Cl 0.62196 0.32530 0.85077 1.00000
Cl4 Cl 0.37804 0.14923 0.67470 1.00000
O1 O 0.17377 0.13420 0.13420 1.00000
O2 O 0.82623 0.86580 0.86580 1.00000
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