BC
Alexandria ALEXAlex-ID: agm006147688 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_3526_spg12
B4C C
2023-08-18 12:24:07.029875
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147688).
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 agm006147688
data_agm006147688
_cell_length_a 6.80490
_cell_length_b 7.44786
_cell_length_c 7.44786
_cell_angle_alpha 159.83990
_cell_angle_beta 141.65007
_cell_angle_gamma 44.17782
_cell_volume 80.39869
_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 0.11750 0.34034 0.77716 1.00000
B2 B 0.55718 0.27430 0.28288 1.00000
B3 B 0.98693 0.97204 0.01489 1.00000
B4 B 0.66873 0.99572 0.67301 1.00000
B5 B 0.56347 0.85415 0.70932 1.00000
B6 B 0.96681 0.66710 0.29971 1.00000
C1 C 0.44548 0.15540 0.29009 1.00000
C2 C 0.06322 0.10811 0.95511 1.00000
C3 C 0.16388 0.79102 0.37286 1.00000
C4 C 0.58145 0.62745 0.95401 1.00000
C5 C 0.49428 0.51433 0.97995 1.00000
C6 C 0.14107 0.45007 0.69101 1.00000
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