BC
Alexandria ALEXAlex-ID: agm006149059 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_3568_spg8
B4C C
2023-08-18 12:34:37.398400
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006149059).
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 agm006149059
data_agm006149059
_cell_length_a 5.99446
_cell_length_b 5.99446
_cell_length_c 5.67673
_cell_angle_alpha 104.22423
_cell_angle_beta 104.22423
_cell_angle_gamma 25.03148
_cell_volume 83.53063
_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 0.94922 0.94922 0.20930 1.00000
B2 B 0.31972 0.31972 0.18461 1.00000
B3 B 0.99561 0.99561 0.53121 1.00000
B4 B 0.65526 0.65526 0.31355 1.00000
B5 B 0.32588 0.32588 0.67338 1.00000
B6 B 0.69468 0.69468 0.91442 1.00000
C1 C 0.00699 0.00699 0.97932 1.00000
C2 C 0.24914 0.24914 0.39249 1.00000
C3 C 0.92403 0.92403 0.72786 1.00000
C4 C 0.53529 0.53529 0.41560 1.00000
C5 C 0.26061 0.26061 0.89576 1.00000
C6 C 0.58357 0.58357 0.01249 1.00000
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