Cs2Y6NiI12
Alexandria ALEXAlex-ID: agm020348259 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D12_20_spg14
Cs2Y10Ni2I17 Cs3YI6 Y6NiI10 Y
2024-09-21 13:53:20.248573
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020348259).
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 agm020348259
data_agm020348259
_cell_length_a 19.93478
_cell_length_b 9.73324
_cell_length_c 9.71843
_cell_angle_alpha 73.15567
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1804.76443
_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 0.69168 0.39994 0.89437 1.00000
Cs2 Cs 0.19168 0.60006 0.60563 1.00000
Cs3 Cs 0.30832 0.60006 0.10563 1.00000
Cs4 Cs 0.80832 0.39994 0.39437 1.00000
Y1 Y 0.54386 0.01430 0.75449 1.00000
Y2 Y 0.37551 0.97546 0.59459 1.00000
Y3 Y 0.45614 0.98570 0.24551 1.00000
Y4 Y 0.01603 0.28436 0.91085 1.00000
Y5 Y 0.48397 0.28436 0.41085 1.00000
Y6 Y 0.12449 0.97546 0.09459 1.00000
Y7 Y 0.95614 0.01430 0.25449 1.00000
Y8 Y 0.87551 0.02454 0.90541 1.00000
Y9 Y 0.04386 0.98570 0.74551 1.00000
Y10 Y 0.98397 0.71564 0.08915 1.00000
Y11 Y 0.51603 0.71564 0.58915 1.00000
Y12 Y 0.62449 0.02454 0.40541 1.00000
Ni1 Ni 0.50000 0.00000 0.50000 1.00000
Ni2 Ni 0.00000 0.00000 0.00000 1.00000
I1 I 0.93492 0.69077 0.39559 1.00000
I2 I 0.80118 0.06919 0.18087 1.00000
I3 I 0.83301 0.70536 0.99504 1.00000
I4 I 0.30118 0.93081 0.31913 1.00000
I5 I 0.56508 0.69077 0.89559 1.00000
I6 I 0.47169 0.64558 0.30659 1.00000
I7 I 0.52831 0.35442 0.69341 1.00000
I8 I 0.90434 0.01729 0.58425 1.00000
I9 I 0.43492 0.30923 0.10441 1.00000
I10 I 0.12998 0.64378 0.21806 1.00000
I11 I 0.62998 0.35622 0.28194 1.00000
I12 I 0.33301 0.29464 0.50496 1.00000
I13 I 0.40434 0.98271 0.91575 1.00000
I14 I 0.97169 0.35442 0.19341 1.00000
I15 I 0.19882 0.93081 0.81913 1.00000
I16 I 0.69882 0.06919 0.68087 1.00000
I17 I 0.09566 0.98271 0.41575 1.00000
I18 I 0.59566 0.01729 0.08425 1.00000
I19 I 0.06508 0.30923 0.60441 1.00000
I20 I 0.37002 0.64378 0.71806 1.00000
I21 I 0.87002 0.35622 0.78194 1.00000
I22 I 0.16699 0.29464 0.00496 1.00000
I23 I 0.02831 0.64558 0.80659 1.00000
I24 I 0.66699 0.70536 0.49504 1.00000
