BC
Alexandria ALEXAlex-ID: agm006148342 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_3549_spg2
B4C C
2023-08-18 12:30:25.654926
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148342).
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 agm006148342
data_agm006148342
_cell_length_a 5.71696
_cell_length_b 5.65350
_cell_length_c 3.50172
_cell_angle_alpha 84.16669
_cell_angle_beta 95.26742
_cell_angle_gamma 135.39149
_cell_volume 79.03826
_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 0.22936 0.88394 0.51647 1.00000
B2 B 0.84429 0.64097 0.24543 1.00000
B3 B 0.48905 0.52570 0.50457 1.00000
B4 B 0.10397 0.28273 0.23353 1.00000
B5 B 0.38247 0.69853 0.01774 1.00000
B6 B 0.95087 0.46813 0.73226 1.00000
C1 C 0.81493 0.15095 0.50266 1.00000
C2 C 0.51840 0.01572 0.24734 1.00000
C3 C 0.62567 0.31152 0.00446 1.00000
C4 C 0.31967 0.17052 0.74887 1.00000
C5 C 0.01366 0.99614 0.00113 1.00000
C6 C 0.70767 0.85515 0.74554 1.00000
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