B3C2
Alexandria ALEXAlex-ID: agm006147477 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_1111_spg74
B4C C
2023-08-18 15:52:36.928175
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006147477).
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
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# CIF generated by HEAS from Alexandria entry agm006147477
data_agm006147477
_cell_length_a 10.30501
_cell_length_b 10.30501
_cell_length_c 10.30501
_cell_angle_alpha 165.33479
_cell_angle_beta 165.02863
_cell_angle_gamma 21.01659
_cell_volume 71.56197
_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 0.79196 0.79196 0.00000 1.00000
B2 B 0.86568 0.36568 0.50000 1.00000
B3 B 0.58669 0.58669 0.00000 1.00000
B4 B 0.64918 0.14918 0.50000 1.00000
B5 B 0.44485 0.94485 0.50000 1.00000
B6 B 0.21368 0.21368 0.00000 1.00000
C1 C 0.40133 0.40133 0.00000 1.00000
C2 C 0.25654 0.75654 0.50000 1.00000
C3 C 0.00058 0.00058 0.00000 1.00000
C4 C 0.03951 0.53951 0.50000 1.00000
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