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Se(Br3N)2

Alexandria ALEX

Alex-ID: agm005502828 · Space group: Fm-3m (#225)

Basic Information

Formula
Se(Br3N)2
Alex-ID
agm005502828
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
271.37
ų
Cell a
7.2671
Å
Cell b
7.2671
Å
Cell c
7.2671
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Se(Br3N)2
Se
1.00 · 11.1%
Br
6.00 · 66.7%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
1.2579
eV/atom
Formation energy
1.1916
eV/atom
Corrected total energy
-18.7084
eV
Raw total energy
-18.7084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7251
Total magnetisation
5.2758
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

SeBr4 N2 Br

Computed at

2023-03-19 14:08:08.528082

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: agm005502828).

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 agm005502828
data_agm005502828
_cell_length_a     7.26705
_cell_length_b     7.26705
_cell_length_c     7.26705
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       271.36870
_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
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.25028 0.74972 0.74972 1.00000
  Br2 Br 0.25028 0.25028 0.74972 1.00000
  Br3 Br 0.25028 0.74972 0.25028 1.00000
  Br4 Br 0.74972 0.25028 0.25028 1.00000
  Br5 Br 0.74972 0.74972 0.25028 1.00000
  Br6 Br 0.74972 0.25028 0.74972 1.00000
  N1 N 0.75000 0.75000 0.75000 1.00000
  N2 N 0.25000 0.25000 0.25000 1.00000
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