CsY(InI3)2
Alexandria ALEXAlex-ID: agm058215331 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_3_spg59
Cs3Y2I9 YI3 InI
2025-03-13 03:59:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058215331).
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 agm058215331
data_agm058215331
_cell_length_a 8.18192
_cell_length_b 9.92077
_cell_length_c 14.38113
_cell_angle_alpha 90.00000
_cell_angle_beta 121.69773
_cell_angle_gamma 90.00000
_cell_volume 993.20218
_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 0.50000 0.00000 0.00000 1.00000
Cs2 Cs 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.00000 0.00000 0.50000 1.00000
Y2 Y 0.00000 0.50000 0.00000 1.00000
In1 In 0.69447 0.06184 0.70821 1.00000
In2 In 0.69447 0.43816 0.20821 1.00000
In3 In 0.30553 0.93816 0.29179 1.00000
In4 In 0.30553 0.56184 0.79179 1.00000
I1 I 0.65539 0.34537 0.97200 1.00000
I2 I 0.65539 0.15463 0.47200 1.00000
I3 I 0.34461 0.65463 0.02800 1.00000
I4 I 0.34461 0.84537 0.52800 1.00000
I5 I 0.26825 0.23760 0.61873 1.00000
I6 I 0.26825 0.26240 0.11873 1.00000
I7 I 0.73175 0.76240 0.38127 1.00000
I8 I 0.73175 0.73760 0.88127 1.00000
I9 I 0.93131 0.38661 0.78518 1.00000
I10 I 0.93131 0.11339 0.28518 1.00000
I11 I 0.06869 0.61339 0.21482 1.00000
I12 I 0.06869 0.88661 0.71482 1.00000
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