CsLaFeCl6
Alexandria ALEXAlex-ID: agm005100419 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
CsFeCl4 CsLa2Cl7 Fe FeCl2
2022-12-21 18:30:11.314206
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100419).
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 agm005100419
data_agm005100419
_cell_length_a 6.95535
_cell_length_b 6.96410
_cell_length_c 7.74429
_cell_angle_alpha 89.99080
_cell_angle_beta 89.98232
_cell_angle_gamma 60.03788
_cell_volume 324.98386
_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 0.00024 0.99944 0.99998 1.00000
La1 La 0.33411 0.33182 0.50001 1.00000
Fe1 Fe 0.66691 0.66622 0.49997 1.00000
Cl1 Cl 0.96811 0.39007 0.30712 1.00000
Cl2 Cl 0.39266 0.96835 0.69481 1.00000
Cl3 Cl 0.64182 0.39001 0.69285 1.00000
Cl4 Cl 0.96882 0.64283 0.69140 1.00000
Cl5 Cl 0.38818 0.64291 0.30863 1.00000
Cl6 Cl 0.63892 0.96839 0.30513 1.00000
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