Rb2BaHfCl6
Alexandria ALEXAlex-ID: agm004482201 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_241_spg139
Rb2HfCl6 RbCl BaCl2 Hf
2017-08-29 10:22:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004482201).
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 agm004482201
data_agm004482201
_cell_length_a 7.87574
_cell_length_b 7.87574
_cell_length_c 7.87574
_cell_angle_alpha 60.00002
_cell_angle_beta 60.00002
_cell_angle_gamma 90.00000
_cell_volume 345.42919
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.50000 0.50000 0.00000 1.00000
Rb1 Rb 0.75000 0.25000 0.50000 1.00000
Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Cl1 Cl 0.22900 0.22900 0.54201 1.00000
Cl2 Cl 0.77100 0.77100 0.45799 1.00000
Cl3 Cl 0.22900 0.22900 0.00000 1.00000
Cl4 Cl 0.77100 0.77100 0.00000 1.00000
Cl5 Cl 0.77100 0.22900 0.00000 1.00000
Cl6 Cl 0.22900 0.77100 0.00000 1.00000
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