CaPrNCl
Alexandria ALEXAlex-ID: agm005201856 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1534_spg160
Pr6N5 CaCl2 Ca2NCl Pr
2022-07-10 15:22:02.879227
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005201856).
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 agm005201856
data_agm005201856
_cell_length_a 3.68362
_cell_length_b 3.68353
_cell_length_c 7.28464
_cell_angle_alpha 89.99796
_cell_angle_beta 104.64530
_cell_angle_gamma 119.99747
_cell_volume 81.87430
_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
Ca1 Ca 0.09649 0.94615 0.05797 1.00000
Pr1 Pr 0.51006 0.15300 0.67829 1.00000
N1 N 0.31086 0.55335 0.87952 1.00000
Cl1 Cl 0.96049 0.37830 0.35388 1.00000
