BN
Alexandria ALEXAlex-ID: agm070907779 · Space group: P4_332 (#212)
Basic Information
Formula
BN
Alex-ID
agm070907779
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
607.07
ų
Cell a
8.4673
Å
Cell b
8.4673
Å
Cell c
8.4673
Å
α angle
90.00
°
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
2.1131
eV/atom
Formation energy
0.6401
eV/atom
Corrected total energy
-320.3927
eV
Raw total energy
-320.3927
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.2323
eV
DOS at Fermi level
7.5564
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11345_spg212
Decomposition
BN
Computed at
2024-08-07 15:24:42.740587
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: agm070907779).
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 agm070907779
data_agm070907779
_cell_length_a 8.46733
_cell_length_b 8.46733
_cell_length_c 8.46733
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 607.07070
_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 0.53960 0.93793 0.90414 1.00000
B2 B 0.96040 0.06207 0.40414 1.00000
B3 B 0.46040 0.43793 0.59586 1.00000
B4 B 0.03960 0.56207 0.09586 1.00000
B5 B 0.90414 0.53960 0.93793 1.00000
B6 B 0.40414 0.96040 0.06207 1.00000
B7 B 0.59586 0.46040 0.43793 1.00000
B8 B 0.09586 0.03960 0.56207 1.00000
B9 B 0.93793 0.90414 0.53960 1.00000
B10 B 0.06207 0.40414 0.96040 1.00000
B11 B 0.43793 0.59586 0.46040 1.00000
B12 B 0.56207 0.09586 0.03960 1.00000
B13 B 0.18793 0.28960 0.84586 1.00000
B14 B 0.31207 0.71040 0.34586 1.00000
B15 B 0.68793 0.21040 0.15414 1.00000
B16 B 0.81207 0.78960 0.65414 1.00000
B17 B 0.78960 0.65414 0.81207 1.00000
B18 B 0.21040 0.15414 0.68793 1.00000
B19 B 0.71040 0.34586 0.31207 1.00000
B20 B 0.28960 0.84586 0.18793 1.00000
B21 B 0.15414 0.68793 0.21040 1.00000
B22 B 0.65414 0.81207 0.78960 1.00000
B23 B 0.84586 0.18793 0.28960 1.00000
B24 B 0.34586 0.31207 0.71040 1.00000
N1 N 0.06577 0.26239 0.06913 1.00000
N2 N 0.43423 0.73761 0.56913 1.00000
N3 N 0.93423 0.76239 0.43087 1.00000
N4 N 0.56577 0.23761 0.93087 1.00000
N5 N 0.06913 0.06577 0.26239 1.00000
N6 N 0.56913 0.43423 0.73761 1.00000
N7 N 0.43087 0.93423 0.76239 1.00000
N8 N 0.93087 0.56577 0.23761 1.00000
N9 N 0.26239 0.06913 0.06577 1.00000
N10 N 0.73761 0.56913 0.43423 1.00000
N11 N 0.76239 0.43087 0.93423 1.00000
N12 N 0.23761 0.93087 0.56577 1.00000
N13 N 0.51239 0.81577 0.68087 1.00000
N14 N 0.98761 0.18423 0.18087 1.00000
N15 N 0.01239 0.68423 0.31913 1.00000
N16 N 0.48761 0.31577 0.81913 1.00000
N17 N 0.31577 0.81913 0.48761 1.00000
N18 N 0.68423 0.31913 0.01239 1.00000
N19 N 0.18423 0.18087 0.98761 1.00000
N20 N 0.81577 0.68087 0.51239 1.00000
N21 N 0.31913 0.01239 0.68423 1.00000
N22 N 0.81913 0.48761 0.31577 1.00000
N23 N 0.68087 0.51239 0.81577 1.00000
N24 N 0.18087 0.98761 0.18423 1.00000
