Y7NiI12
Alexandria ALEXAlex-ID: agm005774902 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_48_spg148
Y6NiI10 YI2
2023-07-16 04:24:48.634904
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774902).
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 agm005774902
data_agm005774902
_cell_length_a 9.72518
_cell_length_b 9.72518
_cell_length_c 9.72518
_cell_angle_alpha 107.41870
_cell_angle_beta 107.41870
_cell_angle_gamma 107.41869
_cell_volume 757.09730
_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 0.97003 0.70262 0.90012 1.00000
Y2 Y 0.29738 0.09988 0.02997 1.00000
Y3 Y 0.09988 0.02997 0.29738 1.00000
Y4 Y 0.50000 0.50000 0.50000 1.00000
Y5 Y 0.90012 0.97003 0.70262 1.00000
Y6 Y 0.70262 0.90012 0.97003 1.00000
Y7 Y 0.02997 0.29738 0.09988 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
I1 I 0.92547 0.32069 0.77582 1.00000
I2 I 0.67931 0.22418 0.07453 1.00000
I3 I 0.46945 0.15667 0.38975 1.00000
I4 I 0.84333 0.61025 0.53055 1.00000
I5 I 0.22418 0.07453 0.67931 1.00000
I6 I 0.61025 0.53055 0.84333 1.00000
I7 I 0.38975 0.46945 0.15667 1.00000
I8 I 0.77582 0.92547 0.32069 1.00000
I9 I 0.15667 0.38975 0.46945 1.00000
I10 I 0.53055 0.84333 0.61025 1.00000
I11 I 0.32069 0.77582 0.92547 1.00000
I12 I 0.07453 0.67931 0.22418 1.00000
Get direct link