Zr(BC3)4
Alexandria ALEXAlex-ID: agm071336722 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
B4C ZrB2 C
2024-08-05 11:33:17.498455
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336722).
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 agm071336722
data_agm071336722
_cell_length_a 10.03328
_cell_length_b 10.03328
_cell_length_c 10.03328
_cell_angle_alpha 150.00000
_cell_angle_beta 150.00000
_cell_angle_gamma 42.94140
_cell_volume 251.85276
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.75000 0.25000 0.50000 1.00000
B1 B 0.87500 0.42228 0.04728 1.00000
B2 B 0.87500 0.82772 0.45272 1.00000
B3 B 0.37500 0.82772 0.95272 1.00000
B4 B 0.37500 0.42228 0.54728 1.00000
B5 B 0.57772 0.12500 0.95272 1.00000
B6 B 0.17228 0.12500 0.54728 1.00000
B7 B 0.17228 0.62500 0.04728 1.00000
B8 B 0.57772 0.62500 0.45272 1.00000
C1 C 0.50385 0.29059 0.78674 1.00000
C2 C 0.24615 0.95941 0.71326 1.00000
C3 C 0.50385 0.71710 0.21326 1.00000
C4 C 0.24615 0.53290 0.28674 1.00000
C5 C 0.46710 0.75385 0.71326 1.00000
C6 C 0.28290 0.49615 0.78674 1.00000
C7 C 0.04059 0.75385 0.28674 1.00000
C8 C 0.70941 0.49615 0.21326 1.00000
C9 C 0.43775 0.07444 0.63669 1.00000
C10 C 0.31225 0.17556 0.86331 1.00000
C11 C 0.43775 0.80105 0.36331 1.00000
C12 C 0.31225 0.44895 0.13669 1.00000
C13 C 0.55105 0.68775 0.86331 1.00000
C14 C 0.19895 0.56225 0.63669 1.00000
C15 C 0.82444 0.68775 0.13669 1.00000
C16 C 0.92556 0.56225 0.36331 1.00000
C17 C 0.58010 0.23472 0.65462 1.00000
C18 C 0.16990 0.01528 0.84538 1.00000
C19 C 0.58010 0.92548 0.34538 1.00000
C20 C 0.16990 0.32452 0.15462 1.00000
C21 C 0.67548 0.83010 0.84538 1.00000
C22 C 0.07452 0.41990 0.65462 1.00000
C23 C 0.98472 0.83010 0.15462 1.00000
C24 C 0.76528 0.41990 0.34538 1.00000
