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K4Br5N2

Alexandria ALEX

Alex-ID: agm005681585 · Space group: P-1 (#2)

Basic Information

Formula
K4Br5N2
Alex-ID
agm005681585
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.96
ų
Cell a
4.6897
Å
Cell b
12.4683
Å
Cell c
9.7954
Å
α angle
121.53
°
β angle
107.62
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Br5N2
K
4.00 · 36.4%
Br
5.00 · 45.5%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-1.2466
eV/atom
Corrected total energy
-42.3907
eV
Raw total energy
-42.3907
eV

Electronic Structure

Indirect band gap
0.5369
eV
Direct band gap
0.6060
eV
DOS at Fermi level
-0.2619
Total magnetisation
0.9814
μB

Additional Information

Prototype ID

A2B4C5_1004_spg2

Decomposition

KBr3 KBrN4 KBr

Computed at

2023-06-24 16:55:01.819905

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: agm005681585).

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 agm005681585
data_agm005681585
_cell_length_a     4.68965
_cell_length_b     12.46826
_cell_length_c     9.79536
_cell_angle_alpha  121.52581
_cell_angle_beta   107.62481
_cell_angle_gamma  107.18361
_cell_volume       385.95533
_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 0.92134 0.69078 0.52529 1.00000
  K2 K 0.88524 0.82507 0.06290 1.00000
  K3 K 0.07866 0.30922 0.47471 1.00000
  K4 K 0.11476 0.17493 0.93710 1.00000
  Br1 Br 0.47143 0.86050 0.44479 1.00000
  Br2 Br 0.52857 0.13950 0.55521 1.00000
  Br3 Br 0.05651 0.43932 0.25685 1.00000
  Br4 Br 0.50000 1.00000 0.00000 1.00000
  Br5 Br 0.94349 0.56068 0.74315 1.00000
  N1 N 0.56572 0.55573 0.02015 1.00000
  N2 N 0.43428 0.44427 0.97985 1.00000
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