Ba(BC3)4
Alexandria ALEXAlex-ID: agm071336724 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
BaB6 C BaC6
2024-08-05 10:55:39.377288
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336724).
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 agm071336724
data_agm071336724
_cell_length_a 10.10054
_cell_length_b 10.10054
_cell_length_c 10.10054
_cell_angle_alpha 149.80108
_cell_angle_beta 149.80108
_cell_angle_gamma 43.23347
_cell_volume 260.02935
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
B1 B 0.37500 0.82251 0.94751 1.00000
B2 B 0.37500 0.42749 0.55249 1.00000
B3 B 0.87500 0.42749 0.05249 1.00000
B4 B 0.87500 0.82251 0.44751 1.00000
B5 B 0.17749 0.62500 0.05249 1.00000
B6 B 0.57251 0.62500 0.44751 1.00000
B7 B 0.57251 0.12500 0.94751 1.00000
B8 B 0.17749 0.12500 0.55249 1.00000
C1 C 0.50362 0.71560 0.21198 1.00000
C2 C 0.24638 0.53440 0.28802 1.00000
C3 C 0.50362 0.29163 0.78802 1.00000
C4 C 0.24638 0.95837 0.71198 1.00000
C5 C 0.04163 0.75362 0.28802 1.00000
C6 C 0.70837 0.49638 0.21198 1.00000
C7 C 0.46560 0.75362 0.71198 1.00000
C8 C 0.28440 0.49638 0.78802 1.00000
C9 C 0.43734 0.80127 0.36393 1.00000
C10 C 0.31266 0.44873 0.13607 1.00000
C11 C 0.43734 0.07340 0.63607 1.00000
C12 C 0.31266 0.17660 0.86393 1.00000
C13 C 0.82340 0.68734 0.13607 1.00000
C14 C 0.92660 0.56266 0.36393 1.00000
C15 C 0.55127 0.68734 0.86393 1.00000
C16 C 0.19873 0.56266 0.63607 1.00000
C17 C 0.58086 0.92503 0.34417 1.00000
C18 C 0.16914 0.32497 0.15583 1.00000
C19 C 0.58086 0.23669 0.65583 1.00000
C20 C 0.16914 0.01331 0.84417 1.00000
C21 C 0.98669 0.83086 0.15583 1.00000
C22 C 0.76331 0.41914 0.34417 1.00000
C23 C 0.67503 0.83086 0.84417 1.00000
C24 C 0.07497 0.41914 0.65583 1.00000
