Pr3Br3N2
Alexandria ALEXAlex-ID: agm005579451 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_127_spg63
Pr2Br3N PrN
2023-06-06 02:08:47.831196
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005579451).
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 agm005579451
data_agm005579451
_cell_length_a 4.03932
_cell_length_b 7.71212
_cell_length_c 13.79017
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.18165
_cell_volume 414.59453
_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 0.65834 0.31668 0.46773 1.00000
Pr2 Pr 0.34166 0.68332 0.96773 1.00000
Pr3 Pr 0.65834 0.31668 0.03227 1.00000
Pr4 Pr 0.34166 0.68332 0.53227 1.00000
Pr5 Pr 0.28468 0.56936 0.25000 1.00000
Pr6 Pr 0.71532 0.43064 0.75000 1.00000
Br1 Br 0.93240 0.86480 0.37809 1.00000
Br2 Br 0.06760 0.13520 0.87809 1.00000
Br3 Br 0.93240 0.86480 0.12191 1.00000
Br4 Br 0.06760 0.13520 0.62191 1.00000
Br5 Br 0.63187 0.26373 0.25000 1.00000
Br6 Br 0.36813 0.73627 0.75000 1.00000
N1 N 0.76872 0.53744 0.91339 1.00000
N2 N 0.23128 0.46256 0.41339 1.00000
N3 N 0.76872 0.53744 0.58661 1.00000
N4 N 0.23128 0.46256 0.08661 1.00000
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