Ba3RhF12
Alexandria ALEXAlex-ID: agm005233635 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C12_29_spg12
RhF6 BaF2
2023-05-07 03:53:24.561186
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233635).
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 agm005233635
data_agm005233635
_cell_length_a 8.27730
_cell_length_b 8.27730
_cell_length_c 6.69659
_cell_angle_alpha 85.56464
_cell_angle_beta 85.56464
_cell_angle_gamma 121.23698
_cell_volume 387.39073
_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
Ba2 Ba 0.00000 0.50000 0.00000 1.00000
Ba3 Ba 0.50000 0.00000 0.00000 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
F1 F 0.06382 0.22542 0.15401 1.00000
F2 F 0.93618 0.77458 0.84599 1.00000
F3 F 0.67450 0.24203 0.22822 1.00000
F4 F 0.77458 0.93618 0.84599 1.00000
F5 F 0.32550 0.75797 0.77178 1.00000
F6 F 0.22542 0.06382 0.15401 1.00000
F7 F 0.06681 0.23042 0.79913 1.00000
F8 F 0.75797 0.32550 0.77178 1.00000
F9 F 0.93319 0.76958 0.20087 1.00000
F10 F 0.24203 0.67450 0.22822 1.00000
F11 F 0.76958 0.93319 0.20087 1.00000
F12 F 0.23042 0.06681 0.79913 1.00000
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