B12C22F
Alexandria ALEXAlex-ID: agm070938286 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB12C22_0_spg191
B4C C BF3
2024-07-18 15:59:22.635414
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070938286).
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 agm070938286
data_agm070938286
_cell_length_a 7.07130
_cell_length_b 7.07130
_cell_length_c 6.02838
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 261.05378
_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 0.42033 0.21017 0.22382 1.00000
B2 B 0.57967 0.78983 0.77618 1.00000
B3 B 0.78983 0.21017 0.22382 1.00000
B4 B 0.21017 0.78983 0.77618 1.00000
B5 B 0.78983 0.57967 0.22382 1.00000
B6 B 0.21017 0.42033 0.77618 1.00000
B7 B 0.57967 0.78983 0.22382 1.00000
B8 B 0.42033 0.21017 0.77618 1.00000
B9 B 0.21017 0.78983 0.22382 1.00000
B10 B 0.78983 0.21017 0.77618 1.00000
B11 B 0.21017 0.42033 0.22382 1.00000
B12 B 0.78983 0.57967 0.77618 1.00000
C1 C 0.37534 0.00000 0.38279 1.00000
C2 C 0.62466 0.00000 0.61721 1.00000
C3 C 0.00000 0.37534 0.38279 1.00000
C4 C 0.00000 0.62466 0.61721 1.00000
C5 C 0.62466 0.62466 0.38279 1.00000
C6 C 0.37534 0.37534 0.61721 1.00000
C7 C 0.62466 0.00000 0.38279 1.00000
C8 C 0.37534 0.00000 0.61721 1.00000
C9 C 0.00000 0.62466 0.38279 1.00000
C10 C 0.00000 0.37534 0.61721 1.00000
C11 C 0.37534 0.37534 0.38279 1.00000
C12 C 0.62466 0.62466 0.61721 1.00000
C13 C 0.33333 0.66667 0.12196 1.00000
C14 C 0.66667 0.33333 0.87804 1.00000
C15 C 0.66667 0.33333 0.12196 1.00000
C16 C 0.33333 0.66667 0.87804 1.00000
C17 C 0.24053 0.12026 0.00000 1.00000
C18 C 0.75947 0.87974 0.00000 1.00000
C19 C 0.87974 0.12026 0.00000 1.00000
C20 C 0.12026 0.87974 0.00000 1.00000
C21 C 0.87974 0.75947 0.00000 1.00000
C22 C 0.12026 0.24053 0.00000 1.00000
F1 F 0.00000 0.00000 0.50000 1.00000
