B3C
Alexandria ALEXAlex-ID: agm006148657 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_2077_spg1
B4C C
2023-08-18 15:53:01.024521
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148657).
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 agm006148657
data_agm006148657
_cell_length_a 3.34087
_cell_length_b 4.39444
_cell_length_c 5.79738
_cell_angle_alpha 106.86556
_cell_angle_beta 89.81990
_cell_angle_gamma 82.62253
_cell_volume 80.70437
_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 0.94304 0.04803 0.96118 1.00000
B2 B 0.27128 0.96823 0.69356 1.00000
B3 B 0.27929 0.35596 0.88817 1.00000
B4 B 0.52953 0.27701 0.59484 1.00000
B5 B 0.68382 0.68697 0.69146 1.00000
B6 B 0.97823 0.70979 0.43001 1.00000
B7 B 0.04314 0.12669 0.47454 1.00000
B8 B 0.24093 0.86722 0.20502 1.00000
B9 B 0.31751 0.29955 0.31964 1.00000
C1 C 0.58501 0.31675 0.09973 1.00000
C2 C 0.67832 0.65797 0.17220 1.00000
C3 C 0.94990 0.68584 0.96966 1.00000
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