Nd4Pb2I3
Alexandria ALEXAlex-ID: agm005694408 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
Nd2PbI2 Nd5Pb3 NdI2
2023-06-27 04:38:30.554514
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694408).
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 agm005694408
data_agm005694408
_cell_length_a 4.58162
_cell_length_b 4.58161
_cell_length_c 18.85691
_cell_angle_alpha 90.03734
_cell_angle_beta 89.96271
_cell_angle_gamma 120.00128
_cell_volume 342.79329
_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
Nd1 Nd 0.33354 0.66646 0.89017 1.00000
Nd2 Nd 0.99948 0.00052 0.29390 1.00000
Nd3 Nd 0.00052 0.99948 0.70610 1.00000
Nd4 Nd 0.66646 0.33354 0.10983 1.00000
Pb1 Pb 0.66702 0.33298 0.80041 1.00000
Pb2 Pb 0.33298 0.66702 0.19959 1.00000
I1 I 0.66596 0.33404 0.39659 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
I3 I 0.33404 0.66596 0.60341 1.00000
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