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Cs(BrN3)2

Alexandria ALEX

Alex-ID: agm005754952 · Space group: C2/m (#12)

Basic Information

Formula
Cs(BrN3)2
Alex-ID
agm005754952
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.78
ų
Cell a
8.1799
Å
Cell b
8.3425
Å
Cell c
8.6250
Å
α angle
70.20
°
β angle
46.28
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(BrN3)2
Cs
1.00 · 11.1%
Br
2.00 · 22.2%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5735
eV/atom
Corrected total energy
-57.0783
eV
Raw total energy
-57.0783
eV

Electronic Structure

Indirect band gap
0.7933
eV
Direct band gap
0.8678
eV
DOS at Fermi level
-0.1774
Total magnetisation
0.9998
μB

Additional Information

Prototype ID

AB2C6_2893_spg12

Decomposition

Cs(BrN3)2

Computed at

2023-07-09 03:15:05.718852

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: agm005754952).

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 agm005754952
data_agm005754952
_cell_length_a     8.17992
_cell_length_b     8.34251
_cell_length_c     8.62502
_cell_angle_alpha  70.19559
_cell_angle_beta   46.28365
_cell_angle_gamma  60.64261
_cell_volume       370.77686
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.40039 0.19921 0.50000 1.00000
  Br2 Br 0.59961 0.80079 0.50000 1.00000
  N1 N 0.00636 0.56792 0.98456 1.00000
  N2 N 0.57428 0.43208 0.98456 1.00000
  N3 N 0.42156 1.00000 0.01580 1.00000
  N4 N 0.42572 0.56792 0.01544 1.00000
  N5 N 0.99364 0.43208 0.01544 1.00000
  N6 N 0.57844 0.00000 0.98420 1.00000
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