BC
Alexandria ALEXAlex-ID: agm006147308 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_3518_spg1
B4C C
2023-08-18 12:11:47.066899
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147308).
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 agm006147308
data_agm006147308
_cell_length_a 4.59014
_cell_length_b 4.43415
_cell_length_c 4.91175
_cell_angle_alpha 92.93213
_cell_angle_beta 102.44783
_cell_angle_gamma 133.71369
_cell_volume 67.66502
_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 0.11142 0.56674 0.74910 1.00000
B2 B 0.25962 0.76943 0.44165 1.00000
B3 B 0.39311 0.19439 0.64642 1.00000
B4 B 0.44819 0.32202 0.29183 1.00000
B5 B 0.75825 0.01670 0.16671 1.00000
C1 C 0.62257 0.79378 0.42093 1.00000
C2 C 0.79233 0.38998 0.17534 1.00000
C3 C 0.85968 0.57002 0.92021 1.00000
C4 C 0.97340 0.98020 0.97718 1.00000
C5 C 0.03143 0.14674 0.71063 1.00000
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