B4AsC12
Alexandria ALEXAlex-ID: agm071336748 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
B6As C As
2024-08-05 10:56:22.411690
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336748).
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 agm071336748
data_agm071336748
_cell_length_a 10.14169
_cell_length_b 10.14169
_cell_length_c 10.14169
_cell_angle_alpha 150.43022
_cell_angle_beta 150.43022
_cell_angle_gamma 42.31026
_cell_volume 253.40743
_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 0.42466 0.04966 1.00000
B2 B 0.87500 0.82534 0.45034 1.00000
B3 B 0.37500 0.82534 0.95034 1.00000
B4 B 0.37500 0.42466 0.54966 1.00000
B5 B 0.57534 0.12500 0.95034 1.00000
B6 B 0.17466 0.12500 0.54966 1.00000
B7 B 0.17466 0.62500 0.04966 1.00000
B8 B 0.57534 0.62500 0.45034 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
As2 As 0.75000 0.25000 0.50000 1.00000
C1 C 0.50457 0.29150 0.78693 1.00000
C2 C 0.24543 0.95850 0.71307 1.00000
C3 C 0.50457 0.71764 0.21307 1.00000
C4 C 0.24543 0.53236 0.28693 1.00000
C5 C 0.46764 0.75457 0.71307 1.00000
C6 C 0.28236 0.49543 0.78693 1.00000
C7 C 0.04150 0.75457 0.28693 1.00000
C8 C 0.70850 0.49543 0.21307 1.00000
C9 C 0.43976 0.07374 0.63398 1.00000
C10 C 0.31024 0.17626 0.86602 1.00000
C11 C 0.43976 0.80578 0.36602 1.00000
C12 C 0.31024 0.44422 0.13398 1.00000
C13 C 0.55578 0.68976 0.86602 1.00000
C14 C 0.19422 0.56024 0.63398 1.00000
C15 C 0.82374 0.68976 0.13398 1.00000
C16 C 0.92626 0.56024 0.36602 1.00000
C17 C 0.58079 0.23784 0.65706 1.00000
C18 C 0.16921 0.01216 0.84294 1.00000
C19 C 0.58079 0.92373 0.34294 1.00000
C20 C 0.16921 0.32627 0.15706 1.00000
C21 C 0.67373 0.83079 0.84294 1.00000
C22 C 0.07627 0.41921 0.65706 1.00000
C23 C 0.98784 0.83079 0.15706 1.00000
C24 C 0.76216 0.41921 0.34294 1.00000
