Pr3B2C3
Alexandria ALEXAlex-ID: agm003330751 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_121_spg63
Pr2BC Pr2BC2 Pr(BC)2
2022-01-22 15:34:18.717129
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003330751).
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 agm003330751
data_agm003330751
_cell_length_a 2.98549
_cell_length_b 5.49963
_cell_length_c 15.22212
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.74919
_cell_volume 240.55060
_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 0.87681 0.75361 0.39700 1.00000
Pr2 Pr 0.12319 0.24639 0.89700 1.00000
Pr3 Pr 0.87681 0.75361 0.10300 1.00000
Pr4 Pr 0.12319 0.24639 0.60300 1.00000
Pr5 Pr 0.62859 0.25718 0.25000 1.00000
Pr6 Pr 0.37141 0.74282 0.75000 1.00000
B1 B 0.86139 0.72278 0.91473 1.00000
B2 B 0.13861 0.27722 0.41473 1.00000
B3 B 0.86139 0.72278 0.58527 1.00000
B4 B 0.13861 0.27722 0.08527 1.00000
C1 C 0.61731 0.23462 0.42808 1.00000
C2 C 0.38269 0.76538 0.92808 1.00000
C3 C 0.61731 0.23462 0.07192 1.00000
C4 C 0.38269 0.76538 0.57192 1.00000
C5 C 0.35567 0.71133 0.25000 1.00000
C6 C 0.64433 0.28867 0.75000 1.00000
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