B
Alexandria ALEXAlex-ID: agm006232117 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A_1035_spg10
B
2024-11-11 10:28:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006232117).
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 agm006232117
data_agm006232117
_cell_length_a 2.79102
_cell_length_b 8.70610
_cell_length_c 12.30165
_cell_angle_alpha 80.41638
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 294.74530
_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 0.00067 0.14492 0.05434 1.00000
B2 B 0.99933 0.85508 0.94566 1.00000
B3 B 0.99933 0.64492 0.55434 1.00000
B4 B 0.00067 0.35508 0.44566 1.00000
B5 B 0.49990 0.20501 0.47484 1.00000
B6 B 0.50010 0.79499 0.52516 1.00000
B7 B 0.50010 0.70501 0.97484 1.00000
B8 B 0.49990 0.29499 0.02516 1.00000
B9 B 0.00031 0.51263 0.68467 1.00000
B10 B 0.99969 0.48737 0.31533 1.00000
B11 B 0.99969 0.01263 0.18467 1.00000
B12 B 0.00031 0.98737 0.81533 1.00000
B13 B 0.50012 0.62780 0.11654 1.00000
B14 B 0.49988 0.37220 0.88346 1.00000
B15 B 0.49988 0.12780 0.61654 1.00000
B16 B 0.50012 0.87220 0.38346 1.00000
B17 B 0.99971 0.15354 0.27116 1.00000
B18 B 0.00029 0.84646 0.72884 1.00000
B19 B 0.00029 0.65354 0.77116 1.00000
B20 B 0.99971 0.34646 0.22884 1.00000
B21 B 0.49966 0.48666 0.23420 1.00000
B22 B 0.50034 0.51334 0.76580 1.00000
B23 B 0.50034 0.98666 0.73420 1.00000
B24 B 0.49966 0.01334 0.26580 1.00000
B25 B 0.99983 0.24079 0.56887 1.00000
B26 B 0.00017 0.75921 0.43113 1.00000
B27 B 0.00017 0.74079 0.06887 1.00000
B28 B 0.99983 0.25921 0.93113 1.00000
B29 B 0.99990 0.94583 0.06102 1.00000
B30 B 0.00010 0.05417 0.93898 1.00000
B31 B 0.00010 0.44583 0.56102 1.00000
B32 B 0.99990 0.55417 0.43898 1.00000
B33 B 0.50007 0.90883 0.62310 1.00000
B34 B 0.49993 0.09117 0.37690 1.00000
B35 B 0.49993 0.40883 0.12310 1.00000
B36 B 0.50007 0.59117 0.87690 1.00000
B37 B 0.00045 0.67232 0.21587 1.00000
B38 B 0.99955 0.32768 0.78413 1.00000
B39 B 0.99955 0.17232 0.71587 1.00000
B40 B 0.00045 0.82768 0.28413 1.00000
