Nd3NiSe2
Alexandria ALEXAlex-ID: agm033404034 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Nd6NiSe5 NdNi
2025-04-14 05:08:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033404034).
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 agm033404034
data_agm033404034
_cell_length_a 13.78447
_cell_length_b 13.13608
_cell_length_c 7.31655
_cell_angle_alpha 79.18240
_cell_angle_beta 69.39478
_cell_angle_gamma 31.42283
_cell_volume 629.06107
_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 0.66385 0.16330 0.85010 1.00000
Nd2 Nd 0.16330 0.66385 0.32274 1.00000
Nd3 Nd 0.58615 0.08670 0.39990 1.00000
Nd4 Nd 0.08670 0.58615 0.92726 1.00000
Nd5 Nd 0.48352 0.01648 0.01648 1.00000
Nd6 Nd 0.01648 0.48352 0.48352 1.00000
Nd7 Nd 0.92726 0.39990 0.08670 1.00000
Nd8 Nd 0.39990 0.92726 0.58615 1.00000
Nd9 Nd 0.32274 0.85010 0.16330 1.00000
Nd10 Nd 0.85010 0.32274 0.66385 1.00000
Nd11 Nd 0.76648 0.23352 0.23352 1.00000
Nd12 Nd 0.23352 0.76648 0.76648 1.00000
Ni1 Ni 0.91587 0.91587 0.08413 1.00000
Ni2 Ni 0.33413 0.33413 0.16587 1.00000
Ni3 Ni 0.16587 0.16587 0.33413 1.00000
Ni4 Ni 0.08413 0.08413 0.91587 1.00000
Se1 Se 0.99809 0.99809 0.50191 1.00000
Se2 Se 0.42011 0.42011 0.57989 1.00000
Se3 Se 0.82989 0.82989 0.67011 1.00000
Se4 Se 0.25191 0.25191 0.74809 1.00000
Se5 Se 0.74809 0.74809 0.25191 1.00000
Se6 Se 0.67011 0.67011 0.82989 1.00000
Se7 Se 0.57989 0.57989 0.42011 1.00000
Se8 Se 0.50191 0.50191 0.99809 1.00000
