AlFe3Se2ClO8
Alexandria ALEXAlex-ID: agm005274199 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E8_29_spg2
Fe7Se4(ClO2)6 FeSeO3 Fe2O3 Al2O3 Se
2023-05-15 10:07:45.644099
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274199).
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 agm005274199
data_agm005274199
_cell_length_a 5.91842
_cell_length_b 8.24128
_cell_length_c 10.01799
_cell_angle_alpha 95.01935
_cell_angle_beta 99.93990
_cell_angle_gamma 89.55176
_cell_volume 479.43754
_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
Al1 Al 0.70090 0.14100 0.76515 1.00000
Al2 Al 0.29910 0.85900 0.23485 1.00000
Fe1 Fe 0.50000 0.00000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
Fe3 Fe 0.00000 0.00000 0.00000 1.00000
Fe4 Fe 0.21936 0.23393 0.24427 1.00000
Fe5 Fe 0.78064 0.76607 0.75573 1.00000
Fe6 Fe 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.21942 0.34959 0.90411 1.00000
Se2 Se 0.78058 0.65041 0.09589 1.00000
Se3 Se 0.29674 0.37137 0.57345 1.00000
Se4 Se 0.70326 0.62863 0.42655 1.00000
Cl1 Cl 0.80131 0.18839 0.17736 1.00000
Cl2 Cl 0.19869 0.81161 0.82264 1.00000
O1 O 0.70789 0.96822 0.86916 1.00000
O2 O 0.74482 0.62288 0.92532 1.00000
O3 O 0.31560 0.39056 0.40687 1.00000
O4 O 0.44161 0.21268 0.87624 1.00000
O5 O 0.46835 0.76884 0.38540 1.00000
O6 O 0.92959 0.75614 0.43107 1.00000
O7 O 0.29211 0.03178 0.13084 1.00000
O8 O 0.97343 0.21603 0.86995 1.00000
O9 O 0.07041 0.24386 0.56893 1.00000
O10 O 0.02657 0.78397 0.13005 1.00000
O11 O 0.77981 0.98805 0.63107 1.00000
O12 O 0.22019 0.01195 0.36893 1.00000
O13 O 0.55839 0.78732 0.12376 1.00000
O14 O 0.53165 0.23116 0.61460 1.00000
O15 O 0.25518 0.37712 0.07468 1.00000
O16 O 0.68440 0.60944 0.59313 1.00000
