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SrBr3N2

Alexandria ALEX

Alex-ID: agm005695564 · Space group: C2/c (#15)

Basic Information

Formula
SrBr3N2
Alex-ID
agm005695564
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
385.24
ų
Cell a
8.0631
Å
Cell b
6.3393
Å
Cell c
8.7171
Å
α angle
101.32
°
β angle
117.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBr3N2
Sr
2.00 · 16.7%
Br
6.00 · 50.0%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
1.2733
eV/atom
Formation energy
0.0941
eV/atom
Corrected total energy
-44.0965
eV
Raw total energy
-44.0965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
4.3120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2632_spg15

Decomposition

Sr(BrN)2 Br

Computed at

2023-08-23 21:33:29.779243

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: agm005695564).

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 agm005695564
data_agm005695564
_cell_length_a     8.06306
_cell_length_b     6.33925
_cell_length_c     8.71707
_cell_angle_alpha  101.32293
_cell_angle_beta   117.54774
_cell_angle_gamma  90.00001
_cell_volume       385.23911
_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
  Sr1 Sr 0.28081 0.25000 0.00000 1.00000
  Sr2 Sr 0.71919 0.75000 1.00000 1.00000
  Br1 Br 0.33896 0.75000 0.00000 1.00000
  Br2 Br 0.66104 0.25000 1.00000 1.00000
  Br3 Br 0.81554 0.89834 0.62773 1.00000
  Br4 Br 0.18780 0.60166 0.37227 1.00000
  Br5 Br 0.81220 0.39834 0.62773 1.00000
  Br6 Br 0.18446 0.10166 0.37227 1.00000
  N1 N 0.97139 0.17349 0.72234 1.00000
  N2 N 0.75096 0.67349 0.72234 1.00000
  N3 N 0.24904 0.32651 0.27766 1.00000
  N4 N 0.02861 0.82651 0.27766 1.00000
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