BC
Alexandria ALEXAlex-ID: agm006148602 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_3552_spg2
B4C C
2023-08-18 12:30:12.053025
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148602).
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 agm006148602
data_agm006148602
_cell_length_a 4.58295
_cell_length_b 4.57497
_cell_length_c 5.42073
_cell_angle_alpha 100.80242
_cell_angle_beta 100.53254
_cell_angle_gamma 46.36434
_cell_volume 80.57109
_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 0.00340 0.99612 0.00025 1.00000
B2 B 0.28704 0.36286 0.12565 1.00000
B3 B 0.55178 0.04368 0.42901 1.00000
B4 B 0.91504 0.46482 0.57216 1.00000
B5 B 0.01710 0.94110 0.50522 1.00000
B6 B 0.38277 0.35882 0.70128 1.00000
C1 C 0.25094 0.72937 0.25853 1.00000
C2 C 0.63938 0.64623 0.30499 1.00000
C3 C 0.27689 0.77861 0.76362 1.00000
C4 C 0.59909 0.07195 0.92087 1.00000
C5 C 0.68082 0.67889 0.83997 1.00000
C6 C 0.89574 0.42757 0.07844 1.00000
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