B
Alexandria ALEXAlex-ID: agm005221753 · Space group: Pm-3 (#200)
Basic Information
Formula
B
Alex-ID
agm005221753
Elements
1
Sites
48
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
389.16
ų
Cell a
7.3009
Å
Cell b
7.3009
Å
Cell c
7.3009
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B
B
48.00 · 100.0%
Energy & Stability
Energy above hull
0.2132
eV/atom
Formation energy
0.2132
eV/atom
Corrected total energy
-310.2831
eV
Raw total energy
-310.2831
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3344
Total magnetisation
0.0007
μB
Additional Information
Prototype ID
A_1017_spg200
Decomposition
B
Computed at
2024-10-03 22:24:30
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221753).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005221753
data_agm005221753
_cell_length_a 7.30089
_cell_length_b 7.30089
_cell_length_c 7.30089
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 389.15910
_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 0.99999 0.85765 0.64312 1.00000
B2 B 0.35688 0.99999 0.14235 1.00000
B3 B 0.85765 0.35688 0.00001 1.00000
B4 B 0.99999 0.14235 0.35688 1.00000
B5 B 0.35688 0.00001 0.85765 1.00000
B6 B 0.85765 0.64312 0.99999 1.00000
B7 B 0.00001 0.85765 0.35688 1.00000
B8 B 0.64312 0.99999 0.85765 1.00000
B9 B 0.14235 0.35688 0.99999 1.00000
B10 B 0.00001 0.14235 0.64312 1.00000
B11 B 0.64312 0.00001 0.14235 1.00000
B12 B 0.14235 0.64312 0.00001 1.00000
B13 B 0.30219 0.50000 0.62468 1.00000
B14 B 0.37532 0.30219 0.50000 1.00000
B15 B 0.50000 0.37532 0.69781 1.00000
B16 B 0.30219 0.50000 0.37532 1.00000
B17 B 0.37532 0.69781 0.50000 1.00000
B18 B 0.50000 0.62468 0.30219 1.00000
B19 B 0.69781 0.50000 0.37532 1.00000
B20 B 0.62468 0.30219 0.50000 1.00000
B21 B 0.50000 0.37532 0.30219 1.00000
B22 B 0.69781 0.50000 0.62468 1.00000
B23 B 0.62468 0.69781 0.50000 1.00000
B24 B 0.50000 0.62468 0.69781 1.00000
B25 B 0.50001 0.21618 0.13155 1.00000
B26 B 0.86845 0.50001 0.78382 1.00000
B27 B 0.21618 0.86845 0.49999 1.00000
B28 B 0.50001 0.78382 0.86845 1.00000
B29 B 0.86845 0.49999 0.21618 1.00000
B30 B 0.21618 0.13155 0.50001 1.00000
B31 B 0.49999 0.21618 0.86845 1.00000
B32 B 0.13155 0.50001 0.21618 1.00000
B33 B 0.78382 0.86845 0.50001 1.00000
B34 B 0.49999 0.78382 0.13155 1.00000
B35 B 0.13155 0.49999 0.78382 1.00000
B36 B 0.78382 0.13155 0.49999 1.00000
B37 B 0.19317 0.00003 0.30747 1.00000
B38 B 0.69253 0.19317 0.99997 1.00000
B39 B 0.00003 0.69253 0.80683 1.00000
B40 B 0.19317 0.99997 0.69253 1.00000
B41 B 0.69253 0.80683 0.00003 1.00000
B42 B 0.00003 0.30747 0.19317 1.00000
B43 B 0.80683 0.00003 0.69253 1.00000
B44 B 0.30747 0.19317 0.00003 1.00000
B45 B 0.99997 0.69253 0.19317 1.00000
B46 B 0.80683 0.99997 0.30747 1.00000
B47 B 0.30747 0.80683 0.99997 1.00000
B48 B 0.99997 0.30747 0.80683 1.00000
