Y7FeBr12
Alexandria ALEXAlex-ID: agm066784277 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_70_spg148
Y7FeBr12
2024-12-17 15:46:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066784277).
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 agm066784277
data_agm066784277
_cell_length_a 9.19762
_cell_length_b 9.19866
_cell_length_c 9.20129
_cell_angle_alpha 106.73683
_cell_angle_beta 106.77557
_cell_angle_gamma 106.71599
_cell_volume 652.82217
_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 0.90206 0.98001 0.69815 1.00000
Y2 Y 0.01990 0.30168 0.09787 1.00000
Y3 Y 0.30185 0.09792 0.02031 1.00000
Y4 Y 0.50000 0.50000 0.50000 1.00000
Y5 Y 0.69815 0.90208 0.97969 1.00000
Y6 Y 0.98010 0.69832 0.90213 1.00000
Y7 Y 0.09794 0.01999 0.30185 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.77910 0.92897 0.32315 1.00000
Br2 Br 0.07074 0.67646 0.22074 1.00000
Br3 Br 0.38390 0.46232 0.16640 1.00000
Br4 Br 0.53743 0.83358 0.61572 1.00000
Br5 Br 0.67657 0.22088 0.07124 1.00000
Br6 Br 0.83369 0.61602 0.53768 1.00000
Br7 Br 0.16631 0.38398 0.46232 1.00000
Br8 Br 0.32343 0.77912 0.92876 1.00000
Br9 Br 0.46257 0.16642 0.38428 1.00000
Br10 Br 0.61610 0.53768 0.83360 1.00000
Br11 Br 0.92926 0.32354 0.77926 1.00000
Br12 Br 0.22090 0.07103 0.67685 1.00000
