Y7IrI12
Alexandria ALEXAlex-ID: agm005774911 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_6_spg148
Y7IrI12
2023-07-16 11:56:21.827307
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774911).
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 agm005774911
data_agm005774911
_cell_length_a 10.98194
_cell_length_b 9.80324
_cell_length_c 9.80324
_cell_angle_alpha 106.90856
_cell_angle_beta 111.92621
_cell_angle_gamma 111.92621
_cell_volume 786.55941
_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 0.09472 0.79816 0.07265 1.00000
Y2 Y 0.97793 0.07265 0.27449 1.00000
Y3 Y 0.70344 0.72551 0.79816 1.00000
Y4 Y 0.50000 0.00000 0.00000 1.00000
Y5 Y 0.29656 0.27449 0.20184 1.00000
Y6 Y 0.02207 0.92735 0.72551 1.00000
Y7 Y 0.90528 0.20184 0.92735 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
I1 I 0.22466 0.54981 0.15400 1.00000
I2 I 0.92934 0.15400 0.60419 1.00000
I3 I 0.61367 0.77577 0.07731 1.00000
I4 I 0.46363 0.07731 0.30153 1.00000
I5 I 0.32515 0.39581 0.54981 1.00000
I6 I 0.16210 0.69847 0.77577 1.00000
I7 I 0.83790 0.30153 0.22423 1.00000
I8 I 0.67485 0.60419 0.45019 1.00000
I9 I 0.53637 0.92269 0.69847 1.00000
I10 I 0.38633 0.22423 0.92269 1.00000
I11 I 0.07066 0.84600 0.39581 1.00000
I12 I 0.77534 0.45019 0.84600 1.00000
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