B4PdC12
Alexandria ALEXAlex-ID: agm071336788 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
BPd2 C B4C
2024-08-05 11:28:55.688710
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336788).
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 agm071336788
data_agm071336788
_cell_length_a 10.14023
_cell_length_b 10.14023
_cell_length_c 10.14023
_cell_angle_alpha 150.63094
_cell_angle_beta 150.63094
_cell_angle_gamma 42.01603
_cell_volume 250.19382
_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
B1 B 0.87500 0.42495 0.04995 1.00000
B2 B 0.87500 0.82505 0.45005 1.00000
B3 B 0.37500 0.82505 0.95005 1.00000
B4 B 0.37500 0.42495 0.54995 1.00000
B5 B 0.57505 0.12500 0.95005 1.00000
B6 B 0.17495 0.12500 0.54995 1.00000
B7 B 0.17495 0.62500 0.04995 1.00000
B8 B 0.57505 0.62500 0.45005 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.75000 0.25000 0.50000 1.00000
C1 C 0.50486 0.29134 0.78648 1.00000
C2 C 0.24514 0.95866 0.71352 1.00000
C3 C 0.50486 0.71838 0.21352 1.00000
C4 C 0.24514 0.53162 0.28648 1.00000
C5 C 0.46838 0.75486 0.71352 1.00000
C6 C 0.28162 0.49514 0.78648 1.00000
C7 C 0.04134 0.75486 0.28648 1.00000
C8 C 0.70866 0.49514 0.21352 1.00000
C9 C 0.44038 0.07356 0.63318 1.00000
C10 C 0.30962 0.17644 0.86682 1.00000
C11 C 0.44038 0.80719 0.36682 1.00000
C12 C 0.30962 0.44281 0.13318 1.00000
C13 C 0.55719 0.69038 0.86682 1.00000
C14 C 0.19281 0.55962 0.63318 1.00000
C15 C 0.82356 0.69038 0.13318 1.00000
C16 C 0.92644 0.55962 0.36682 1.00000
C17 C 0.58097 0.23857 0.65760 1.00000
C18 C 0.16903 0.01143 0.84240 1.00000
C19 C 0.58097 0.92337 0.34240 1.00000
C20 C 0.16903 0.32663 0.15760 1.00000
C21 C 0.67337 0.83097 0.84240 1.00000
C22 C 0.07663 0.41903 0.65760 1.00000
C23 C 0.98857 0.83097 0.15760 1.00000
C24 C 0.76143 0.41903 0.34240 1.00000
