Nd3PI7
Alexandria ALEXAlex-ID: agm003584635 · Space group: P3m1 (#156)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_126_spg156
NdP5 NdP NdI3
2022-04-03 00:48:16.143187
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003584635).
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 agm003584635
data_agm003584635
_cell_length_a 7.53758
_cell_length_b 9.09207
_cell_length_c 9.09207
_cell_angle_alpha 120.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 539.61992
_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 0.76982 0.49478 0.50522 1.00000
Nd2 Nd 0.76982 0.49478 0.98957 1.00000
Nd3 Nd 0.76982 0.01043 0.50522 1.00000
P1 P 0.60968 0.33333 0.66667 1.00000
I1 I 0.01652 0.17115 0.82885 1.00000
I2 I 0.01652 0.17115 0.34229 1.00000
I3 I 0.02154 0.66667 0.33333 1.00000
I4 I 0.54162 0.82919 0.17081 1.00000
I5 I 0.54162 0.34163 0.17081 1.00000
I6 I 0.54162 0.82919 0.65837 1.00000
I7 I 0.01652 0.65771 0.82885 1.00000
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