Ti(BC3)4
Alexandria ALEXAlex-ID: agm071336767 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
B4C TiB2 C
2024-08-05 11:32:34.468825
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336767).
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 agm071336767
data_agm071336767
_cell_length_a 10.07713
_cell_length_b 10.07713
_cell_length_c 10.07713
_cell_angle_alpha 150.25252
_cell_angle_beta 150.25252
_cell_angle_gamma 42.57086
_cell_volume 251.30594
_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
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.75000 0.25000 0.50000 1.00000
B1 B 0.87500 0.42483 0.04983 1.00000
B2 B 0.87500 0.82517 0.45017 1.00000
B3 B 0.37500 0.82517 0.95017 1.00000
B4 B 0.37500 0.42483 0.54983 1.00000
B5 B 0.57517 0.12500 0.95017 1.00000
B6 B 0.17483 0.12500 0.54983 1.00000
B7 B 0.17483 0.62500 0.04983 1.00000
B8 B 0.57517 0.62500 0.45017 1.00000
C1 C 0.50408 0.29119 0.78710 1.00000
C2 C 0.24592 0.95881 0.71290 1.00000
C3 C 0.50408 0.71698 0.21290 1.00000
C4 C 0.24592 0.53302 0.28710 1.00000
C5 C 0.46698 0.75408 0.71290 1.00000
C6 C 0.28302 0.49592 0.78710 1.00000
C7 C 0.04119 0.75408 0.28710 1.00000
C8 C 0.70881 0.49592 0.21290 1.00000
C9 C 0.43853 0.07446 0.63593 1.00000
C10 C 0.31147 0.17554 0.86407 1.00000
C11 C 0.43853 0.80259 0.36407 1.00000
C12 C 0.31147 0.44741 0.13593 1.00000
C13 C 0.55259 0.68853 0.86407 1.00000
C14 C 0.19741 0.56147 0.63593 1.00000
C15 C 0.82446 0.68853 0.13593 1.00000
C16 C 0.92554 0.56147 0.36407 1.00000
C17 C 0.58035 0.23622 0.65587 1.00000
C18 C 0.16965 0.01378 0.84413 1.00000
C19 C 0.58035 0.92448 0.34413 1.00000
C20 C 0.16965 0.32552 0.15587 1.00000
C21 C 0.67448 0.83035 0.84413 1.00000
C22 C 0.07552 0.41965 0.65587 1.00000
C23 C 0.98622 0.83035 0.15587 1.00000
C24 C 0.76378 0.41965 0.34413 1.00000
