CsSrNdI6
Alexandria ALEXAlex-ID: agm005074009 · Space group: P-31c (#163)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_10_spg163
CsSrNdI6
2022-08-10 02:20:56.642003
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005074009).
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 agm005074009
data_agm005074009
_cell_length_a 8.39335
_cell_length_b 8.39335
_cell_length_c 16.74299
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1021.49037
_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 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.00000 0.00000 0.50000 1.00000
Sr1 Sr 0.33333 0.66667 0.25000 1.00000
Sr2 Sr 0.66667 0.33333 0.75000 1.00000
Nd1 Nd 0.66667 0.33333 0.25000 1.00000
Nd2 Nd 0.33333 0.66667 0.75000 1.00000
I1 I 0.63069 0.61632 0.13922 1.00000
I2 I 0.98563 0.36931 0.13922 1.00000
I3 I 0.36931 0.98563 0.63922 1.00000
I4 I 0.01437 0.63069 0.86078 1.00000
I5 I 0.38368 0.36931 0.36078 1.00000
I6 I 0.98563 0.61632 0.36078 1.00000
I7 I 0.61632 0.98563 0.86078 1.00000
I8 I 0.63069 0.01437 0.36078 1.00000
I9 I 0.01437 0.38368 0.63922 1.00000
I10 I 0.38368 0.01437 0.13922 1.00000
I11 I 0.61632 0.63069 0.63922 1.00000
I12 I 0.36931 0.38368 0.86078 1.00000
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