BaNa2RuCl8
Alexandria ALEXAlex-ID: agm004909366 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_313_spg2
Na2RuCl6 BaCl2
2023-01-01 22:22:59.766160
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004909366).
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 agm004909366
data_agm004909366
_cell_length_a 6.18281
_cell_length_b 6.66323
_cell_length_c 8.71331
_cell_angle_alpha 82.77385
_cell_angle_beta 86.44677
_cell_angle_gamma 85.55888
_cell_volume 354.55048
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Na1 Na 0.44508 0.43691 0.73554 1.00000
Na2 Na 0.55492 0.56309 0.26446 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.13568 0.76490 0.20755 1.00000
Cl2 Cl 0.71179 0.80261 0.99089 1.00000
Cl3 Cl 0.80076 0.18828 0.18280 1.00000
Cl4 Cl 0.86432 0.23510 0.79245 1.00000
Cl5 Cl 0.28821 0.19739 0.00911 1.00000
Cl6 Cl 0.19924 0.81172 0.81720 1.00000
Cl7 Cl 0.63419 0.71954 0.52467 1.00000
Cl8 Cl 0.36581 0.28046 0.47533 1.00000
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