YFeI6
Alexandria ALEXAlex-ID: agm071007186 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1361_spg212
FeI2 YI3 I
2024-08-06 14:54:32.745081
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071007186).
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 agm071007186
data_agm071007186
_cell_length_a 12.02889
_cell_length_b 12.02889
_cell_length_c 12.02889
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1740.51263
_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
Y1 Y 0.62500 0.62500 0.62500 1.00000
Y2 Y 0.87500 0.37500 0.12500 1.00000
Y3 Y 0.37500 0.12500 0.87500 1.00000
Y4 Y 0.12500 0.87500 0.37500 1.00000
Fe1 Fe 0.12500 0.12500 0.12500 1.00000
Fe2 Fe 0.37500 0.87500 0.62500 1.00000
Fe3 Fe 0.87500 0.62500 0.37500 1.00000
Fe4 Fe 0.62500 0.37500 0.87500 1.00000
I1 I 0.14079 0.87517 0.62680 1.00000
I2 I 0.35921 0.12483 0.12680 1.00000
I3 I 0.85921 0.37517 0.87320 1.00000
I4 I 0.64079 0.62483 0.37320 1.00000
I5 I 0.62680 0.14079 0.87517 1.00000
I6 I 0.12680 0.35921 0.12483 1.00000
I7 I 0.87320 0.85921 0.37517 1.00000
I8 I 0.37320 0.64079 0.62483 1.00000
I9 I 0.87517 0.62680 0.14079 1.00000
I10 I 0.12483 0.12680 0.35921 1.00000
I11 I 0.37517 0.87320 0.85921 1.00000
I12 I 0.62483 0.37320 0.64079 1.00000
I13 I 0.12517 0.89079 0.12320 1.00000
I14 I 0.37483 0.10921 0.62320 1.00000
I15 I 0.62517 0.60921 0.87680 1.00000
I16 I 0.87483 0.39079 0.37680 1.00000
I17 I 0.39079 0.37680 0.87483 1.00000
I18 I 0.60921 0.87680 0.62517 1.00000
I19 I 0.10921 0.62320 0.37483 1.00000
I20 I 0.89079 0.12320 0.12517 1.00000
I21 I 0.87680 0.62517 0.60921 1.00000
I22 I 0.37680 0.87483 0.39079 1.00000
I23 I 0.12320 0.12517 0.89079 1.00000
I24 I 0.62320 0.37483 0.10921 1.00000
