CsLi2SmI6
Alexandria ALEXAlex-ID: agm004962452 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1499_spg148
Cs3Sm2I9 SmI3 LiI
2022-07-25 09:18:44.235759
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004962452).
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 agm004962452
data_agm004962452
_cell_length_a 7.61377
_cell_length_b 7.61305
_cell_length_c 10.36714
_cell_angle_alpha 90.01716
_cell_angle_beta 111.63184
_cell_angle_gamma 119.97735
_cell_volume 470.99882
_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 0.99662 0.49762 0.48011 1.00000
Li1 Li 0.33193 0.66522 0.98364 1.00000
Li2 Li 0.66129 0.33037 0.97679 1.00000
Sm1 Sm 0.99649 0.99770 0.98030 1.00000
I1 I 0.53714 0.93958 0.79670 1.00000
I2 I 0.45586 0.05586 0.16377 1.00000
I3 I 0.78003 0.72284 0.16403 1.00000
I4 I 0.12283 0.39901 0.16409 1.00000
I5 I 0.87021 0.59656 0.79639 1.00000
I6 I 0.21319 0.27290 0.79671 1.00000
Get direct link