Pr2NdI6
Alexandria ALEXAlex-ID: agm005758168 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_990_spg12
NdI2 PrI2
2023-07-07 11:47:44.631223
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758168).
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 agm005758168
data_agm005758168
_cell_length_a 4.24934
_cell_length_b 9.03644
_cell_length_c 11.64101
_cell_angle_alpha 114.91684
_cell_angle_beta 89.99997
_cell_angle_gamma 103.59886
_cell_volume 391.53438
_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
Pr1 Pr 0.67488 0.34981 0.84671 1.00000
Pr2 Pr 0.32508 0.65022 0.15329 1.00000
Nd1 Nd 0.99999 0.00000 0.50000 1.00000
I1 I 0.31858 0.63717 0.87522 1.00000
I2 I 0.68141 0.36284 0.12478 1.00000
I3 I 0.97718 0.95437 0.21441 1.00000
I4 I 0.64609 0.29219 0.54965 1.00000
I5 I 0.02281 0.04564 0.78559 1.00000
I6 I 0.35391 0.70782 0.45035 1.00000
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