GaFeI6
Alexandria ALEXAlex-ID: agm005802815 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_89_spg12
GaI3 FeI2 I
2023-07-24 20:10:07.942763
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802815).
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
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# CIF generated by HEAS from Alexandria entry agm005802815
data_agm005802815
_cell_length_a 9.37084
_cell_length_b 9.37084
_cell_length_c 9.10777
_cell_angle_alpha 108.91732
_cell_angle_beta 109.37892
_cell_angle_gamma 111.24761
_cell_volume 606.71781
_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
Ga1 Ga 0.00000 0.00000 0.50000 1.00000
Ga2 Ga 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
I1 I 0.20345 0.67575 0.87920 1.00000
I2 I 0.79655 0.32425 0.12080 1.00000
I3 I 0.83522 0.71378 0.54901 1.00000
I4 I 0.16478 0.28622 0.45099 1.00000
I5 I 0.87854 0.19884 0.71131 1.00000
I6 I 0.12146 0.80116 0.28869 1.00000
I7 I 0.51247 0.83277 0.71131 1.00000
I8 I 0.48753 0.16723 0.28869 1.00000
I9 I 0.69625 0.87791 0.19282 1.00000
I10 I 0.30375 0.12209 0.80718 1.00000
I11 I 0.68509 0.50344 0.80718 1.00000
I12 I 0.31491 0.49656 0.19282 1.00000
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