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BN

Alexandria ALEX

Alex-ID: agm005493344 · Space group: P2_1/c (#14)

Basic Information

Formula
BN
Alex-ID
agm005493344
Elements
2
Sites
8
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
93.84
ų
Cell a
4.9376
Å
Cell b
4.1088
Å
Cell c
4.9417
Å
α angle
69.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BN
B
4.00 · 50.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3200
eV/atom
Formation energy
-1.1529
eV/atom
Corrected total energy
-67.7432
eV
Raw total energy
-67.7432
eV

Electronic Structure

Indirect band gap
3.9137
eV
Direct band gap
4.0611
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2052_spg14

Decomposition

BN

Computed at

2023-03-18 08:47:59.589149

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: agm005493344).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005493344
data_agm005493344
_cell_length_a     4.93759
_cell_length_b     4.10884
_cell_length_c     4.94172
_cell_angle_alpha  69.39309
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       93.84157
_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 0.35796 0.49980 0.64196 1.00000
  B2 B 0.64204 0.50020 0.35804 1.00000
  B3 B 0.85796 0.50020 0.85804 1.00000
  B4 B 0.14204 0.49980 0.14196 1.00000
  N1 N 0.34308 0.49947 0.34331 1.00000
  N2 N 0.15692 0.49947 0.84331 1.00000
  N3 N 0.65692 0.50053 0.65669 1.00000
  N4 N 0.84308 0.50053 0.15669 1.00000
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