Pr5BN6
Alexandria ALEXAlex-ID: agm003676491 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_62_spg12
PrBN2 PrN
2022-04-09 20:16:09.224445
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676491).
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 agm003676491
data_agm003676491
_cell_length_a 6.89025
_cell_length_b 6.27655
_cell_length_c 7.08929
_cell_angle_alpha 63.72511
_cell_angle_beta 95.45028
_cell_angle_gamma 102.38983
_cell_volume 268.51093
_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 0.50000 0.20530 0.58940 1.00000
Pr2 Pr 1.00000 0.37264 0.25471 1.00000
Pr3 Pr 0.50000 0.50000 0.00000 1.00000
Pr4 Pr 0.00000 0.62736 0.74529 1.00000
Pr5 Pr 0.50000 0.79470 0.41060 1.00000
B1 B 0.00000 0.00000 0.00000 1.00000
N1 N 0.66164 0.20933 0.31261 1.00000
N2 N 0.33836 0.47806 0.31261 1.00000
N3 N 0.07264 0.22095 1.00000 1.00000
N4 N 0.92736 0.77905 0.00000 1.00000
N5 N 0.66164 0.52194 0.68739 1.00000
N6 N 0.33836 0.79067 0.68739 1.00000
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