Navigation

HEAS Data Platform · Materials Science Database

BH3N2

Alexandria ALEX

Alex-ID: agm071006973 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
BH3N2
Alex-ID
agm071006973
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
224.59
ų
Cell a
6.0785
Å
Cell b
6.0785
Å
Cell c
6.0785
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH3N2
B
4.00 · 16.7%
H
12.00 · 50.0%
N
8.00 · 33.3%

Energy & Stability

Energy above hull
0.5298
eV/atom
Formation energy
-0.3222
eV/atom
Corrected total energy
-136.9400
eV
Raw total energy
-136.9400
eV

Electronic Structure

Indirect band gap
3.4666
eV
Direct band gap
3.4666
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5990_spg212

Decomposition

H3N BN

Computed at

2024-08-07 19:03:49.051872

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: agm071006973).

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 agm071006973
data_agm071006973
_cell_length_a     6.07848
_cell_length_b     6.07848
_cell_length_c     6.07848
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.58695
_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 0.12500 0.12500 0.12500 1.00000
  B2 B 0.37500 0.87500 0.62500 1.00000
  B3 B 0.87500 0.62500 0.37500 1.00000
  B4 B 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.61755 0.63245 1.00000
  H2 H 0.37500 0.38245 0.13245 1.00000
  H3 H 0.87500 0.11755 0.86755 1.00000
  H4 H 0.62500 0.88245 0.36755 1.00000
  H5 H 0.63245 0.12500 0.61755 1.00000
  H6 H 0.13245 0.37500 0.38245 1.00000
  H7 H 0.86755 0.87500 0.11755 1.00000
  H8 H 0.36755 0.62500 0.88245 1.00000
  H9 H 0.61755 0.63245 0.12500 1.00000
  H10 H 0.38245 0.13245 0.37500 1.00000
  H11 H 0.11755 0.86755 0.87500 1.00000
  H12 H 0.88245 0.36755 0.62500 1.00000
  N1 N 0.25253 0.25253 0.25253 1.00000
  N2 N 0.24747 0.74747 0.75253 1.00000
  N3 N 0.74747 0.75253 0.24747 1.00000
  N4 N 0.75253 0.24747 0.74747 1.00000
  N5 N 0.50253 0.00253 0.49747 1.00000
  N6 N 0.99747 0.99747 0.99747 1.00000
  N7 N 0.00253 0.49747 0.50253 1.00000
  N8 N 0.49747 0.50253 0.00253 1.00000
Get direct link