CdFe4F12
Alexandria ALEXAlex-ID: agm006008481 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_21_spg71
FeF2 FeF3 CdF2
2023-08-08 10:46:19.975077
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006008481).
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 agm006008481
data_agm006008481
_cell_length_a 6.83234
_cell_length_b 6.85828
_cell_length_c 6.85827
_cell_angle_alpha 108.93228
_cell_angle_beta 111.95655
_cell_angle_gamma 107.71065
_cell_volume 246.54716
_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
Cd1 Cd 0.00000 0.50000 0.50000 1.00000
Fe1 Fe 0.50000 0.00000 0.00000 1.00000
Fe2 Fe 0.00000 0.50000 0.00000 1.00000
Fe3 Fe 0.00000 0.00000 0.50000 1.00000
Fe4 Fe 0.50000 0.50000 0.50000 1.00000
F1 F 0.17555 0.72304 0.92836 1.00000
F2 F 0.05385 0.75202 0.30183 1.00000
F3 F 0.40128 0.72296 0.67832 1.00000
F4 F 0.28727 0.08930 0.78591 1.00000
F5 F 0.71272 0.49863 0.80202 1.00000
F6 F 0.17556 0.24720 0.45252 1.00000
F7 F 0.82444 0.75280 0.54748 1.00000
F8 F 0.71273 0.91070 0.21409 1.00000
F9 F 0.28728 0.50136 0.19798 1.00000
F10 F 0.59872 0.27704 0.32168 1.00000
F11 F 0.94615 0.24798 0.69817 1.00000
F12 F 0.82445 0.27696 0.07164 1.00000
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