Cs2Y6IrI12
Alexandria ALEXAlex-ID: agm020272647 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D12_20_spg14
Cs2Y10Ir2I17 Y7IrI12 Cs3YI6 Y
2024-11-17 01:51:50.956134
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020272647).
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 agm020272647
data_agm020272647
_cell_length_a 19.71220
_cell_length_b 9.78161
_cell_length_c 9.77120
_cell_angle_alpha 72.92196
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1800.97880
_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
Cs1 Cs 0.69032 0.90023 0.39960 1.00000
Cs2 Cs 0.19032 0.09977 0.10040 1.00000
Cs3 Cs 0.30968 0.09977 0.60040 1.00000
Cs4 Cs 0.80968 0.90023 0.89960 1.00000
Y1 Y 0.54556 0.51512 0.26097 1.00000
Y2 Y 0.36893 0.47711 0.09545 1.00000
Y3 Y 0.45444 0.48488 0.73903 1.00000
Y4 Y 0.01714 0.78489 0.41127 1.00000
Y5 Y 0.48286 0.78489 0.91127 1.00000
Y6 Y 0.13107 0.47711 0.59545 1.00000
Y7 Y 0.95444 0.51512 0.76097 1.00000
Y8 Y 0.86893 0.52289 0.40455 1.00000
Y9 Y 0.04556 0.48488 0.23903 1.00000
Y10 Y 0.98286 0.21511 0.58873 1.00000
Y11 Y 0.51714 0.21511 0.08873 1.00000
Y12 Y 0.63107 0.52289 0.90455 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.00000 0.50000 0.50000 1.00000
I1 I 0.93585 0.19128 0.89646 1.00000
I2 I 0.79744 0.56784 0.68690 1.00000
I3 I 0.82975 0.20333 0.49890 1.00000
I4 I 0.29744 0.43216 0.81310 1.00000
I5 I 0.56415 0.19128 0.39646 1.00000
I6 I 0.47204 0.14638 0.80738 1.00000
I7 I 0.52796 0.85362 0.19262 1.00000
I8 I 0.90310 0.51681 0.08524 1.00000
I9 I 0.43585 0.80872 0.60354 1.00000
I10 I 0.13108 0.14565 0.71426 1.00000
I11 I 0.63108 0.85435 0.78574 1.00000
I12 I 0.32975 0.79667 0.00110 1.00000
I13 I 0.40310 0.48319 0.41476 1.00000
I14 I 0.97204 0.85362 0.69262 1.00000
I15 I 0.20256 0.43216 0.31310 1.00000
I16 I 0.70256 0.56784 0.18690 1.00000
I17 I 0.09690 0.48319 0.91476 1.00000
I18 I 0.59690 0.51681 0.58524 1.00000
I19 I 0.06415 0.80872 0.10354 1.00000
I20 I 0.36892 0.14565 0.21426 1.00000
I21 I 0.86892 0.85435 0.28574 1.00000
I22 I 0.17025 0.79667 0.50110 1.00000
I23 I 0.02796 0.14638 0.30738 1.00000
I24 I 0.67025 0.20333 0.99890 1.00000
