Pa(BC3)4
Alexandria ALEXAlex-ID: agm071336731 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
PaB4 C
2024-08-05 11:23:49.059079
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336731).
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 agm071336731
data_agm071336731
_cell_length_a 9.91767
_cell_length_b 9.91767
_cell_length_c 9.91767
_cell_angle_alpha 149.29272
_cell_angle_beta 149.29272
_cell_angle_gamma 43.98061
_cell_volume 253.65387
_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
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
Pa2 Pa 0.75000 0.25000 0.50000 1.00000
B1 B 0.37500 0.82973 0.95473 1.00000
B2 B 0.37500 0.42027 0.54527 1.00000
B3 B 0.87500 0.42027 0.04527 1.00000
B4 B 0.87500 0.82973 0.45473 1.00000
B5 B 0.17027 0.62500 0.04527 1.00000
B6 B 0.57973 0.62500 0.45473 1.00000
B7 B 0.57973 0.12500 0.95473 1.00000
B8 B 0.17027 0.12500 0.54527 1.00000
C1 C 0.50366 0.71674 0.21307 1.00000
C2 C 0.24634 0.53326 0.28693 1.00000
C3 C 0.50366 0.29059 0.78693 1.00000
C4 C 0.24634 0.95941 0.71307 1.00000
C5 C 0.04059 0.75366 0.28693 1.00000
C6 C 0.70941 0.49634 0.21307 1.00000
C7 C 0.46674 0.75366 0.71307 1.00000
C8 C 0.28326 0.49634 0.78693 1.00000
C9 C 0.43651 0.79911 0.36261 1.00000
C10 C 0.31349 0.45089 0.13739 1.00000
C11 C 0.43651 0.07390 0.63739 1.00000
C12 C 0.31349 0.17610 0.86261 1.00000
C13 C 0.82390 0.68651 0.13739 1.00000
C14 C 0.92610 0.56349 0.36261 1.00000
C15 C 0.54911 0.68651 0.86261 1.00000
C16 C 0.20089 0.56349 0.63739 1.00000
C17 C 0.58077 0.92706 0.34629 1.00000
C18 C 0.16923 0.32294 0.15371 1.00000
C19 C 0.58077 0.23448 0.65371 1.00000
C20 C 0.16923 0.01552 0.84629 1.00000
C21 C 0.98448 0.83077 0.15371 1.00000
C22 C 0.76552 0.41923 0.34629 1.00000
C23 C 0.67706 0.83077 0.84629 1.00000
C24 C 0.07294 0.41923 0.65371 1.00000
