B5C7
Alexandria ALEXAlex-ID: agm006148372 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A5B7_170_spg1
B4C C
2023-08-18 10:44:29.687836
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006148372).
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 agm006148372
data_agm006148372
_cell_length_a 5.96972
_cell_length_b 5.99471
_cell_length_c 3.65138
_cell_angle_alpha 86.93231
_cell_angle_beta 92.92414
_cell_angle_gamma 142.55548
_cell_volume 79.32526
_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 0.19932 0.86314 0.51095 1.00000
B2 B 0.19932 0.34062 0.19845 1.00000
B3 B 0.38082 0.73224 0.96253 1.00000
B4 B 0.95780 0.46454 0.78769 1.00000
B5 B 0.75411 0.10219 0.53401 1.00000
C1 C 0.82495 0.65471 0.25887 1.00000
C2 C 0.50746 0.50158 0.50058 1.00000
C3 C 0.50228 0.02042 0.23841 1.00000
C4 C 0.65624 0.33938 0.01471 1.00000
C5 C 0.34001 0.17816 0.75961 1.00000
C6 C 0.99548 0.98441 0.99556 1.00000
C7 C 0.68221 0.81862 0.73865 1.00000
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