B4C12I
Alexandria ALEXAlex-ID: agm071336749 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
B4C C BI3
2024-08-05 11:11:43.447937
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336749).
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 agm071336749
data_agm071336749
_cell_length_a 10.19998
_cell_length_b 10.19998
_cell_length_c 10.19998
_cell_angle_alpha 150.38985
_cell_angle_beta 150.38985
_cell_angle_gamma 42.36945
_cell_volume 258.43887
_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 0.42477 0.04977 1.00000
B2 B 0.87500 0.82523 0.45023 1.00000
B3 B 0.37500 0.82523 0.95023 1.00000
B4 B 0.37500 0.42477 0.54977 1.00000
B5 B 0.57523 0.12500 0.95023 1.00000
B6 B 0.17477 0.12500 0.54977 1.00000
B7 B 0.17477 0.62500 0.04977 1.00000
B8 B 0.57523 0.62500 0.45023 1.00000
C1 C 0.50455 0.29158 0.78704 1.00000
C2 C 0.24545 0.95842 0.71296 1.00000
C3 C 0.50455 0.71751 0.21296 1.00000
C4 C 0.24545 0.53249 0.28704 1.00000
C5 C 0.46751 0.75455 0.71296 1.00000
C6 C 0.28249 0.49545 0.78704 1.00000
C7 C 0.04158 0.75455 0.28704 1.00000
C8 C 0.70842 0.49545 0.21296 1.00000
C9 C 0.43972 0.07288 0.63316 1.00000
C10 C 0.31028 0.17712 0.86684 1.00000
C11 C 0.43972 0.80657 0.36684 1.00000
C12 C 0.31028 0.44343 0.13316 1.00000
C13 C 0.55657 0.68972 0.86684 1.00000
C14 C 0.19343 0.56028 0.63316 1.00000
C15 C 0.82288 0.68972 0.13316 1.00000
C16 C 0.92712 0.56028 0.36684 1.00000
C17 C 0.58076 0.23754 0.65678 1.00000
C18 C 0.16924 0.01246 0.84322 1.00000
C19 C 0.58076 0.92398 0.34322 1.00000
C20 C 0.16924 0.32602 0.15678 1.00000
C21 C 0.67398 0.83076 0.84322 1.00000
C22 C 0.07602 0.41924 0.65678 1.00000
C23 C 0.98754 0.83076 0.15678 1.00000
C24 C 0.76246 0.41924 0.34322 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.75000 0.25000 0.50000 1.00000
