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BH2Br2N

Alexandria ALEX

Alex-ID: agm004751237 · Space group: Cmc2_1 (#36)

Basic Information

Formula
BH2Br2N
Alex-ID
agm004751237
Elements
4
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
240.48
ų
Cell a
4.6841
Å
Cell b
7.3557
Å
Cell c
7.8893
Å
α angle
117.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BH2Br2N
B
2.00 · 16.7%
H
4.00 · 33.3%
Br
4.00 · 33.3%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.7261
eV/atom
Corrected total energy
-57.6237
eV
Raw total energy
-57.6237
eV

Electronic Structure

Indirect band gap
5.0069
eV
Direct band gap
5.2002
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_224_spg36

Decomposition

BBr3 H4BrN BN

Computed at

2022-07-11 22:14:01.376980

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: agm004751237).

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 agm004751237
data_agm004751237
_cell_length_a     4.68408
_cell_length_b     7.35566
_cell_length_c     7.88930
_cell_angle_alpha  117.78657
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.47801
_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 0.33485 0.89387 1.00000 1.00000
  B2 B 0.83485 0.10613 0.00000 1.00000
  H1 H 0.75213 0.90458 0.11676 1.00000
  H2 H 0.75213 0.78782 0.88324 1.00000
  H3 H 0.25213 0.21218 0.11676 1.00000
  H4 H 0.25213 0.09542 0.88324 1.00000
  Br1 Br 0.22986 0.87621 0.24198 1.00000
  Br2 Br 0.22986 0.63423 0.75802 1.00000
  Br3 Br 0.72986 0.12379 0.75802 1.00000
  Br4 Br 0.72986 0.36577 0.24198 1.00000
  N1 N 0.67442 0.91805 1.00000 1.00000
  N2 N 0.17442 0.08195 0.00000 1.00000
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