CsAlFeCl6
Alexandria ALEXAlex-ID: agm005100404 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_77_spg149
CsAlCl4 FeCl2
2022-08-10 16:32:08.447030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100404).
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 agm005100404
data_agm005100404
_cell_length_a 6.34967
_cell_length_b 6.34841
_cell_length_c 7.85006
_cell_angle_alpha 90.06651
_cell_angle_beta 90.02651
_cell_angle_gamma 60.00358
_cell_volume 274.05326
_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
Cs1 Cs 0.99998 0.00000 0.99999 1.00000
Al1 Al 0.33295 0.33353 0.49999 1.00000
Fe1 Fe 0.66639 0.66677 0.49999 1.00000
Cl1 Cl 0.01545 0.36813 0.32612 1.00000
Cl2 Cl 0.36657 0.01579 0.67311 1.00000
Cl3 Cl 0.61813 0.36661 0.67295 1.00000
Cl4 Cl 0.01534 0.61647 0.67384 1.00000
Cl5 Cl 0.36668 0.61756 0.32687 1.00000
Cl6 Cl 0.61826 0.01518 0.32706 1.00000
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