Nd4Ni2I
Alexandria ALEXAlex-ID: agm003459343 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_906_spg74
Nd2Ni2I Nd
2022-02-28 22:09:54.867461
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459343).
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 agm003459343
data_agm003459343
_cell_length_a 8.40722
_cell_length_b 8.40744
_cell_length_c 8.40621
_cell_angle_alpha 121.46120
_cell_angle_beta 107.44505
_cell_angle_gamma 100.27877
_cell_volume 440.67200
_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 0.87820 0.16413 0.28622 1.00000
Nd2 Nd 0.37210 0.58594 0.21415 1.00000
Nd3 Nd 0.87793 0.59204 0.71388 1.00000
Nd4 Nd 0.81631 0.12759 0.68901 1.00000
Nd5 Nd 0.43858 0.12731 0.31100 1.00000
Nd6 Nd 0.37179 0.15801 0.78592 1.00000
Nd7 Nd 0.43367 0.62258 0.81118 1.00000
Nd8 Nd 0.81141 0.62250 0.18884 1.00000
Ni1 Ni 0.62492 0.37496 0.74985 1.00000
Ni2 Ni 0.62510 0.87496 0.25002 1.00000
Ni3 Ni 0.62501 0.37476 0.24971 1.00000
Ni4 Ni 0.12500 0.37512 0.75007 1.00000
I1 I 0.16281 0.66286 0.50007 1.00000
I2 I 0.08717 0.08724 0.00007 1.00000
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