B6C11O3
Alexandria ALEXAlex-ID: agm070938360 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B6C11_8_spg191
B6O C B2O3
2024-07-18 18:03:47.514994
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070938360).
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 agm070938360
data_agm070938360
_cell_length_a 7.63407
_cell_length_b 7.63407
_cell_length_c 5.74935
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 290.17551
_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 0.40495 0.20247 0.21723 1.00000
B2 B 0.59505 0.79753 0.78277 1.00000
B3 B 0.79753 0.20247 0.21723 1.00000
B4 B 0.20247 0.79753 0.78277 1.00000
B5 B 0.79753 0.59505 0.21723 1.00000
B6 B 0.20247 0.40495 0.78277 1.00000
B7 B 0.59505 0.79753 0.21723 1.00000
B8 B 0.40495 0.20247 0.78277 1.00000
B9 B 0.20247 0.79753 0.21723 1.00000
B10 B 0.79753 0.20247 0.78277 1.00000
B11 B 0.20247 0.40495 0.21723 1.00000
B12 B 0.79753 0.59505 0.78277 1.00000
C1 C 0.32508 0.00000 0.38353 1.00000
C2 C 0.67492 0.00000 0.61647 1.00000
C3 C 0.00000 0.32508 0.38353 1.00000
C4 C 0.00000 0.67492 0.61647 1.00000
C5 C 0.67492 0.67492 0.38353 1.00000
C6 C 0.32508 0.32508 0.61647 1.00000
C7 C 0.67492 0.00000 0.38353 1.00000
C8 C 0.32508 0.00000 0.61647 1.00000
C9 C 0.00000 0.67492 0.38353 1.00000
C10 C 0.00000 0.32508 0.61647 1.00000
C11 C 0.32508 0.32508 0.38353 1.00000
C12 C 0.67492 0.67492 0.61647 1.00000
C13 C 0.33333 0.66667 0.26591 1.00000
C14 C 0.66667 0.33333 0.73409 1.00000
C15 C 0.66667 0.33333 0.26591 1.00000
C16 C 0.33333 0.66667 0.73409 1.00000
C17 C 0.22237 0.11118 0.00000 1.00000
C18 C 0.77763 0.88882 0.00000 1.00000
C19 C 0.88882 0.11118 0.00000 1.00000
C20 C 0.11118 0.88882 0.00000 1.00000
C21 C 0.88882 0.77763 0.00000 1.00000
C22 C 0.11118 0.22237 0.00000 1.00000
O1 O 0.33333 0.66667 0.50000 1.00000
O2 O 0.66667 0.33333 0.50000 1.00000
O3 O 0.50000 0.00000 0.00000 1.00000
O4 O 0.00000 0.50000 0.00000 1.00000
O5 O 0.50000 0.50000 0.00000 1.00000
O6 O 0.00000 0.00000 0.50000 1.00000
