Nd2I5F
Alexandria ALEXAlex-ID: agm005996557 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_869_spg63
NdI2F NdI3
2023-08-25 01:26:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005996557).
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 agm005996557
data_agm005996557
_cell_length_a 3.87589
_cell_length_b 8.27882
_cell_length_c 21.90826
_cell_angle_alpha 90.00004
_cell_angle_beta 90.00008
_cell_angle_gamma 103.53770
_cell_volume 683.45677
_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 0.75499 0.50999 0.33767 1.00000
Nd2 Nd 0.75499 0.50999 0.16233 1.00000
Nd3 Nd 0.24501 0.49001 0.66233 1.00000
Nd4 Nd 0.24501 0.49001 0.83767 1.00000
I1 I 0.88857 0.77714 0.87674 1.00000
I2 I 0.88857 0.77714 0.62326 1.00000
I3 I 0.34577 0.69154 0.42707 1.00000
I4 I 0.34577 0.69154 0.07293 1.00000
I5 I 0.39536 0.79073 0.25000 1.00000
I6 I 0.60464 0.20927 0.75000 1.00000
I7 I 0.65423 0.30846 0.57293 1.00000
I8 I 0.65423 0.30846 0.92707 1.00000
I9 I 0.11143 0.22286 0.12326 1.00000
I10 I 0.11143 0.22286 0.37674 1.00000
F1 F 0.78461 0.56922 0.75000 1.00000
F2 F 0.21539 0.43078 0.25000 1.00000
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