Nd6N3Cl2
Alexandria ALEXAlex-ID: agm005606669 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_239_spg12
Nd3N2Cl Nd2NCl Nd
2023-06-12 18:12:22.810019
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606669).
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 agm005606669
data_agm005606669
_cell_length_a 6.44191
_cell_length_b 6.44211
_cell_length_c 7.07046
_cell_angle_alpha 81.26996
_cell_angle_beta 72.32798
_cell_angle_gamma 60.00099
_cell_volume 242.12030
_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 0.39930 0.67270 0.80213 1.00000
Nd2 Nd 0.72740 1.00000 0.79988 1.00000
Nd3 Nd 0.07200 0.32730 0.80213 1.00000
Nd4 Nd 0.27260 0.00000 0.20012 1.00000
Nd5 Nd 0.60070 0.32730 0.19787 1.00000
Nd6 Nd 0.92800 0.67270 0.19787 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
N2 N 0.33179 0.33641 0.00000 1.00000
N3 N 0.66821 0.66359 1.00000 1.00000
Cl1 Cl 0.16692 0.66615 0.50000 1.00000
Cl2 Cl 0.83308 0.33385 0.50000 1.00000
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