Pr6N3Cl2
Alexandria ALEXAlex-ID: agm005606673 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_239_spg12
Pr6N5 Pr2NCl Pr
2023-06-12 18:14:26.315093
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606673).
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 agm005606673
data_agm005606673
_cell_length_a 6.50121
_cell_length_b 6.50135
_cell_length_c 7.15292
_cell_angle_alpha 81.29339
_cell_angle_beta 72.37677
_cell_angle_gamma 60.00070
_cell_volume 249.53892
_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
Pr1 Pr 0.39924 0.67223 0.80215 1.00000
Pr2 Pr 0.72784 0.00000 0.79989 1.00000
Pr3 Pr 0.07147 0.32777 0.80215 1.00000
Pr4 Pr 0.27216 1.00000 0.20011 1.00000
Pr5 Pr 0.60076 0.32777 0.19785 1.00000
Pr6 Pr 0.92853 0.67223 0.19785 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
N2 N 0.33214 0.33573 0.00000 1.00000
N3 N 0.66786 0.66427 1.00000 1.00000
Cl1 Cl 0.16705 0.66589 0.50000 1.00000
Cl2 Cl 0.83295 0.33411 0.50000 1.00000
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