Rb4Fe4Cl12O
Alexandria ALEXAlex-ID: agm021104058 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D12_8_spg87
Fe7Cl12O RbFeCl4 FeClO RbCl
2024-12-04 07:55:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021104058).
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 agm021104058
data_agm021104058
_cell_length_a 9.67913
_cell_length_b 9.67913
_cell_length_c 9.67913
_cell_angle_alpha 98.53401
_cell_angle_beta 98.53401
_cell_angle_gamma 134.68488
_cell_volume 594.96030
_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
Rb1 Rb 0.80890 0.58571 0.39461 1.00000
Rb2 Rb 0.19110 0.41429 0.60539 1.00000
Rb3 Rb 0.41429 0.80890 0.22320 1.00000
Rb4 Rb 0.58571 0.19110 0.77680 1.00000
Fe1 Fe 0.15703 0.03444 0.19146 1.00000
Fe2 Fe 0.84297 0.96556 0.80854 1.00000
Fe3 Fe 0.96556 0.15703 0.12259 1.00000
Fe4 Fe 0.03444 0.84297 0.87741 1.00000
Cl1 Cl 0.06475 0.65829 0.72304 1.00000
Cl2 Cl 0.93525 0.34171 0.27696 1.00000
Cl3 Cl 0.34171 0.06475 0.40645 1.00000
Cl4 Cl 0.65829 0.93525 0.59355 1.00000
Cl5 Cl 0.33802 0.39875 0.28533 1.00000
Cl6 Cl 0.11341 0.05268 0.71467 1.00000
Cl7 Cl 0.05268 0.33802 0.93927 1.00000
Cl8 Cl 0.39875 0.11341 0.06073 1.00000
Cl9 Cl 0.66198 0.60125 0.71467 1.00000
Cl10 Cl 0.88659 0.94732 0.28533 1.00000
Cl11 Cl 0.94732 0.66198 0.06073 1.00000
Cl12 Cl 0.60125 0.88659 0.93927 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
