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KBrN2

Alexandria ALEX

Alex-ID: agm005698674 · Space group: Cmcm (#63)

Basic Information

Formula
KBrN2
Alex-ID
agm005698674
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
336.71
ų
Cell a
6.4264
Å
Cell b
5.7000
Å
Cell c
9.7507
Å
α angle
90.00
°
β angle
109.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBrN2
K
2.00 · 25.0%
Br
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.9967
eV/atom
Corrected total energy
-45.3334
eV
Raw total energy
-45.3334
eV

Electronic Structure

Indirect band gap
3.1613
eV
Direct band gap
3.1840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1880
μB

Additional Information

Prototype ID

ABC2_9400_spg63

Decomposition

KBrN4 KBr

Computed at

2023-07-14 17:03:15.031474

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: agm005698674).

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 agm005698674
data_agm005698674
_cell_length_a     6.42640
_cell_length_b     5.70001
_cell_length_c     9.75067
_cell_angle_alpha  90.00000
_cell_angle_beta   109.49078
_cell_angle_gamma  90.00000
_cell_volume       336.70504
_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
  K1 K 0.71445 0.75000 0.92982 1.00000
  K2 K 0.28555 0.25000 0.07018 1.00000
  Br1 Br 0.80070 0.25000 0.10014 1.00000
  Br2 Br 0.19930 0.75000 0.89986 1.00000
  N1 N 0.41958 0.65239 0.33668 1.00000
  N2 N 0.58042 0.34761 0.66332 1.00000
  N3 N 0.41958 0.84761 0.33668 1.00000
  N4 N 0.58042 0.15239 0.66332 1.00000
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