Hf(BC3)4
Alexandria ALEXAlex-ID: agm071336746 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
B4C HfB2 C
2024-08-05 11:14:36.297540
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336746).
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 agm071336746
data_agm071336746
_cell_length_a 10.02085
_cell_length_b 10.02085
_cell_length_c 10.02085
_cell_angle_alpha 149.97408
_cell_angle_beta 149.97408
_cell_angle_gamma 42.97945
_cell_volume 251.30881
_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
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.75000 0.25000 0.50000 1.00000
B1 B 0.87500 0.42089 0.04589 1.00000
B2 B 0.87500 0.82911 0.45411 1.00000
B3 B 0.37500 0.82911 0.95411 1.00000
B4 B 0.37500 0.42089 0.54589 1.00000
B5 B 0.57911 0.12500 0.95411 1.00000
B6 B 0.17089 0.12500 0.54589 1.00000
B7 B 0.17089 0.62500 0.04589 1.00000
B8 B 0.57911 0.62500 0.45411 1.00000
C1 C 0.50380 0.29040 0.78660 1.00000
C2 C 0.24620 0.95960 0.71340 1.00000
C3 C 0.50380 0.71719 0.21340 1.00000
C4 C 0.24620 0.53281 0.28660 1.00000
C5 C 0.46719 0.75380 0.71340 1.00000
C6 C 0.28281 0.49620 0.78660 1.00000
C7 C 0.04040 0.75380 0.28660 1.00000
C8 C 0.70960 0.49620 0.21340 1.00000
C9 C 0.43762 0.07462 0.63700 1.00000
C10 C 0.31238 0.17538 0.86300 1.00000
C11 C 0.43762 0.80062 0.36300 1.00000
C12 C 0.31238 0.44938 0.13700 1.00000
C13 C 0.55062 0.68762 0.86300 1.00000
C14 C 0.19938 0.56238 0.63700 1.00000
C15 C 0.82462 0.68762 0.13700 1.00000
C16 C 0.92538 0.56238 0.36300 1.00000
C17 C 0.57988 0.23423 0.65435 1.00000
C18 C 0.17012 0.01577 0.84565 1.00000
C19 C 0.57988 0.92553 0.34565 1.00000
C20 C 0.17012 0.32447 0.15435 1.00000
C21 C 0.67553 0.82988 0.84565 1.00000
C22 C 0.07447 0.42012 0.65435 1.00000
C23 C 0.98423 0.82988 0.15435 1.00000
C24 C 0.76577 0.42012 0.34565 1.00000
