B4C12S
Alexandria ALEXAlex-ID: agm071336726 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
B4C C BS
2024-08-05 11:32:55.949239
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336726).
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 agm071336726
data_agm071336726
_cell_length_a 10.15722
_cell_length_b 10.15722
_cell_length_c 10.15722
_cell_angle_alpha 150.67027
_cell_angle_beta 150.67027
_cell_angle_gamma 41.95840
_cell_volume 250.84385
_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 0.42461 0.04961 1.00000
B2 B 0.87500 0.82539 0.45039 1.00000
B3 B 0.37500 0.82539 0.95039 1.00000
B4 B 0.37500 0.42461 0.54961 1.00000
B5 B 0.57539 0.12500 0.95039 1.00000
B6 B 0.17461 0.12500 0.54961 1.00000
B7 B 0.17461 0.62500 0.04961 1.00000
B8 B 0.57539 0.62500 0.45039 1.00000
C1 C 0.50469 0.29024 0.78555 1.00000
C2 C 0.24531 0.95976 0.71445 1.00000
C3 C 0.50469 0.71914 0.21445 1.00000
C4 C 0.24531 0.53086 0.28555 1.00000
C5 C 0.46914 0.75469 0.71445 1.00000
C6 C 0.28086 0.49531 0.78555 1.00000
C7 C 0.04024 0.75469 0.28555 1.00000
C8 C 0.70976 0.49531 0.21445 1.00000
C9 C 0.44002 0.07322 0.63320 1.00000
C10 C 0.30998 0.17678 0.86680 1.00000
C11 C 0.44002 0.80682 0.36680 1.00000
C12 C 0.30998 0.44318 0.13320 1.00000
C13 C 0.55682 0.69002 0.86680 1.00000
C14 C 0.19318 0.55998 0.63320 1.00000
C15 C 0.82322 0.69002 0.13320 1.00000
C16 C 0.92678 0.55998 0.36680 1.00000
C17 C 0.58031 0.23524 0.65492 1.00000
C18 C 0.16969 0.01476 0.84508 1.00000
C19 C 0.58031 0.92539 0.34508 1.00000
C20 C 0.16969 0.32461 0.15492 1.00000
C21 C 0.67539 0.83031 0.84508 1.00000
C22 C 0.07461 0.41969 0.65492 1.00000
C23 C 0.98524 0.83031 0.15492 1.00000
C24 C 0.76476 0.41969 0.34508 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.75000 0.25000 0.50000 1.00000
