Pr3NiCl2
Alexandria ALEXAlex-ID: agm005672072 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Pr3Ni Pr3NiCl3
2023-08-17 06:29:28.928933
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672072).
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 agm005672072
data_agm005672072
_cell_length_a 7.25945
_cell_length_b 7.43685
_cell_length_c 7.23857
_cell_angle_alpha 80.73684
_cell_angle_beta 59.90453
_cell_angle_gamma 71.27582
_cell_volume 320.21541
_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 0.56451 0.21764 0.36189 1.00000
Pr2 Pr 0.71007 0.78836 1.00000 1.00000
Pr3 Pr 0.43549 0.78236 0.63811 1.00000
Pr4 Pr 0.07360 0.78236 0.36189 1.00000
Pr5 Pr 0.92640 0.21764 0.63811 1.00000
Pr6 Pr 0.28993 0.21164 0.00000 1.00000
Ni1 Ni 0.33228 1.00000 0.33544 1.00000
Ni2 Ni 0.66772 0.00000 0.66456 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.50000 0.50000 0.00000 1.00000
Cl3 Cl 0.84553 0.50000 0.30893 1.00000
Cl4 Cl 0.15447 0.50000 0.69107 1.00000
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