CsNdHgI6
Alexandria ALEXAlex-ID: agm005100238 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_14_spg149
Cs2Hg3I8 Cs2NdI5 NdI3
2022-12-15 20:56:24.228151
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100238).
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 agm005100238
data_agm005100238
_cell_length_a 8.38471
_cell_length_b 8.38386
_cell_length_c 8.43350
_cell_angle_alpha 93.63073
_cell_angle_beta 86.34878
_cell_angle_gamma 55.88850
_cell_volume 486.31533
_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 0.99341 0.99268 0.99996 1.00000
Nd1 Nd 0.65791 0.65796 0.49989 1.00000
Hg1 Hg 0.35844 0.35837 0.50013 1.00000
I1 I 0.96942 0.43423 0.21419 1.00000
I2 I 0.43420 0.96966 0.78564 1.00000
I3 I 0.66599 0.33829 0.68126 1.00000
I4 I 0.01079 0.57167 0.70423 1.00000
I5 I 0.33805 0.66620 0.31892 1.00000
I6 I 0.57156 0.01099 0.29570 1.00000
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