BC
Alexandria ALEXAlex-ID: agm006149307 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_3577_spg2
B4C C
2023-08-18 12:40:09.350612
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006149307).
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 agm006149307
data_agm006149307
_cell_length_a 4.69678
_cell_length_b 4.82730
_cell_length_c 4.49059
_cell_angle_alpha 103.63375
_cell_angle_beta 94.64071
_cell_angle_gamma 121.11462
_cell_volume 82.15787
_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 0.33417 0.37747 0.15724 1.00000
B2 B 0.17707 0.53232 0.93866 1.00000
B3 B 0.19773 0.53570 0.54242 1.00000
B4 B 0.84394 0.17263 0.58258 1.00000
B5 B 0.86460 0.17601 0.18634 1.00000
B6 B 0.70750 0.33086 0.96776 1.00000
C1 C 0.16735 0.85157 0.48661 1.00000
C2 C 0.06123 0.75634 0.12853 1.00000
C3 C 0.53339 0.50005 0.50998 1.00000
C4 C 0.50828 0.20828 0.61502 1.00000
C5 C 0.98044 0.95199 0.99647 1.00000
C6 C 0.87432 0.85676 0.63839 1.00000
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