Li4Nd2I9
Alexandria ALEXAlex-ID: agm005644710 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_141_spg2
NdI2 NdI3 LiI
2023-06-16 22:33:01.003022
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644710).
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 agm005644710
data_agm005644710
_cell_length_a 7.69412
_cell_length_b 7.69372
_cell_length_c 21.01398
_cell_angle_alpha 89.98671
_cell_angle_beta 89.99798
_cell_angle_gamma 59.99683
_cell_volume 1077.26040
_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
Li1 Li 0.33353 0.33330 0.98827 1.00000
Li2 Li 0.33316 0.33341 0.48832 1.00000
Li3 Li 0.66647 0.66670 0.01173 1.00000
Li4 Li 0.33295 0.33353 0.15888 1.00000
Li5 Li 0.66684 0.66659 0.51168 1.00000
Li6 Li 0.66631 0.66672 0.34108 1.00000
Li7 Li 0.33369 0.33328 0.65892 1.00000
Li8 Li 0.66705 0.66647 0.84112 1.00000
Nd1 Nd 0.99982 0.99999 0.33801 1.00000
Nd2 Nd 0.99977 0.00009 0.16200 1.00000
Nd3 Nd 0.00018 0.00001 0.66199 1.00000
Nd4 Nd 0.00023 0.99991 0.83800 1.00000
I1 I 0.00025 0.33793 0.75002 1.00000
I2 I 0.33823 0.66195 0.74999 1.00000
I3 I 0.66231 0.99997 0.75000 1.00000
I4 I 0.99975 0.66207 0.24998 1.00000
I5 I 0.66177 0.33805 0.25001 1.00000
I6 I 0.33769 0.00003 0.25000 1.00000
I7 I 0.65927 0.98395 0.41811 1.00000
I8 I 0.98374 0.35670 0.41811 1.00000
I9 I 0.35641 0.65950 0.41812 1.00000
I10 I 0.64317 0.01614 0.08188 1.00000
I11 I 0.34040 0.64340 0.08187 1.00000
I12 I 0.01591 0.34054 0.08187 1.00000
I13 I 0.34073 0.01605 0.58189 1.00000
I14 I 0.01626 0.64330 0.58189 1.00000
I15 I 0.64359 0.34050 0.58188 1.00000
I16 I 0.35683 0.98386 0.91812 1.00000
I17 I 0.65960 0.35660 0.91813 1.00000
I18 I 0.98409 0.65946 0.91813 1.00000
