BN
Alexandria ALEXAlex-ID: agm071296566 · Space group: C222_1 (#20)
Basic Information
Formula
BN
Alex-ID
agm071296566
Elements
2
Sites
48
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
551.22
ų
Cell a
8.5703
Å
Cell b
8.2174
Å
Cell c
8.2130
Å
α angle
72.36
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BN
B
24.00 · 50.0%
N
24.00 · 50.0%
Energy & Stability
Energy above hull
1.2604
eV/atom
Formation energy
-0.2126
eV/atom
Corrected total energy
-361.3204
eV
Raw total energy
-361.3204
eV
Electronic Structure
Indirect band gap
0.6458
eV
Direct band gap
0.6458
eV
DOS at Fermi level
-0.2832
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11352_spg20
Decomposition
BN
Computed at
2024-08-07 18:55:09.246308
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: agm071296566).
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 agm071296566
data_agm071296566
_cell_length_a 8.57026
_cell_length_b 8.21735
_cell_length_c 8.21304
_cell_angle_alpha 72.36472
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 551.21928
_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 0.46018 0.25521 0.17076 1.00000
B2 B 0.96018 0.74479 0.82924 1.00000
B3 B 0.03278 0.73688 0.29796 1.00000
B4 B 0.53278 0.26312 0.70204 1.00000
B5 B 0.21759 0.56850 0.63309 1.00000
B6 B 0.77490 0.95930 0.08126 1.00000
B7 B 0.71759 0.43150 0.36691 1.00000
B8 B 0.27490 0.04070 0.91874 1.00000
B9 B 0.91867 0.04801 0.41084 1.00000
B10 B 0.54612 0.55156 0.86652 1.00000
B11 B 0.04612 0.44844 0.13348 1.00000
B12 B 0.41867 0.95199 0.58916 1.00000
B13 B 0.28972 0.83032 0.74621 1.00000
B14 B 0.78972 0.16968 0.25379 1.00000
B15 B 0.71652 0.69974 0.26538 1.00000
B16 B 0.21652 0.30026 0.73462 1.00000
B17 B 0.53446 0.36661 0.43295 1.00000
B18 B 0.97158 0.91879 0.03900 1.00000
B19 B 0.03446 0.63339 0.56705 1.00000
B20 B 0.47158 0.08121 0.96100 1.00000
B21 B 0.83261 0.58608 0.95081 1.00000
B22 B 0.20503 0.13244 0.44793 1.00000
B23 B 0.70503 0.86756 0.55207 1.00000
B24 B 0.33261 0.41392 0.04919 1.00000
N1 N 0.86504 0.88009 0.53211 1.00000
N2 N 0.36504 0.11991 0.46789 1.00000
N3 N 0.69390 0.55161 0.88218 1.00000
N4 N 0.19390 0.44839 0.11782 1.00000
N5 N 0.54279 0.14034 0.09939 1.00000
N6 N 0.46312 0.40611 0.58403 1.00000
N7 N 0.04279 0.85966 0.90061 1.00000
N8 N 0.96312 0.59389 0.41597 1.00000
N9 N 0.27982 0.64256 0.75520 1.00000
N10 N 0.18770 0.19628 0.88489 1.00000
N11 N 0.68770 0.80372 0.11511 1.00000
N12 N 0.77982 0.35744 0.24480 1.00000
N13 N 0.88598 0.46626 0.11938 1.00000
N14 N 0.38598 0.53374 0.88062 1.00000
N15 N 0.05741 0.11681 0.44507 1.00000
N16 N 0.55741 0.88319 0.55493 1.00000
N17 N 0.20487 0.90161 0.85952 1.00000
N18 N 0.28903 0.41796 0.59321 1.00000
N19 N 0.70487 0.09839 0.14048 1.00000
N20 N 0.78903 0.58204 0.40679 1.00000
N21 N 0.47094 0.24532 0.35875 1.00000
N22 N 0.55931 0.11211 0.80582 1.00000
N23 N 0.05931 0.88789 0.19418 1.00000
N24 N 0.97094 0.75468 0.64125 1.00000
