B6C11I3
Alexandria ALEXAlex-ID: agm070938366 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B6C11_37_spg1
B4C C BI3
2024-07-19 14:22:50.382165
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070938366).
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 agm070938366
data_agm070938366
_cell_length_a 5.88580
_cell_length_b 10.31250
_cell_length_c 12.34528
_cell_angle_alpha 81.13891
_cell_angle_beta 88.24641
_cell_angle_gamma 85.17338
_cell_volume 737.63740
_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 0.22270 0.02758 0.77464 1.00000
B2 B 0.74766 0.96059 0.19017 1.00000
B3 B 0.19970 0.17645 0.08646 1.00000
B4 B 0.78501 0.80770 0.89417 1.00000
B5 B 0.25908 0.77740 0.09033 1.00000
B6 B 0.72834 0.20841 0.88976 1.00000
B7 B 0.22777 0.96115 0.18476 1.00000
B8 B 0.77176 0.02588 0.78097 1.00000
B9 B 0.26120 0.80316 0.89083 1.00000
B10 B 0.72197 0.17960 0.08877 1.00000
B11 B 0.20871 0.20236 0.89136 1.00000
B12 B 0.78156 0.77198 0.09385 1.00000
C1 C 0.40279 0.89642 0.80135 1.00000
C2 C 0.59101 0.09345 0.18337 1.00000
C3 C 0.34449 0.24833 0.98723 1.00000
C4 C 0.65329 0.73071 0.99411 1.00000
C5 C 0.39404 0.83256 0.18123 1.00000
C6 C 0.60095 0.15292 0.79695 1.00000
C7 C 0.35681 0.09152 0.17887 1.00000
C8 C 0.63768 0.89417 0.79984 1.00000
C9 C 0.41712 0.73532 0.99280 1.00000
C10 C 0.57793 0.25388 0.98775 1.00000
C11 C 0.36769 0.14963 0.79799 1.00000
C12 C 0.63013 0.82880 0.18645 1.00000
C13 C 0.07025 0.63574 0.65294 1.00000
C14 C 0.21152 0.41221 0.28521 1.00000
C15 C 0.35299 0.37710 0.35643 1.00000
C16 C 0.97452 0.67386 0.56590 1.00000
C17 C 0.99498 0.01319 0.85748 1.00000
C18 C 0.98665 0.97029 0.12482 1.00000
C19 C 0.96793 0.11887 0.05619 1.00000
C20 C 0.01170 0.86579 0.92532 1.00000
C21 C 0.00841 0.84349 0.05925 1.00000
C22 C 0.97221 0.13837 0.92279 1.00000
I1 I 0.22813 0.57630 0.79375 1.00000
I2 I 0.58691 0.31112 0.46848 1.00000
I3 I 0.03087 0.05681 0.60811 1.00000
I4 I 0.98165 0.46751 0.16932 1.00000
I5 I 0.82270 0.73864 0.42263 1.00000
I6 I 0.40919 0.99077 0.98736 1.00000
