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Rb2BrN4

Alexandria ALEX

Alex-ID: agm096450818 · Space group: P2/m (#10)

Basic Information

Formula
Rb2BrN4
Alex-ID
agm096450818
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
209.81
ų
Cell a
4.8127
Å
Cell b
5.2060
Å
Cell c
8.6331
Å
α angle
75.93
°
β angle
90.10
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BrN4
Rb
2.00 · 28.6%
Br
1.00 · 14.3%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.7551
eV/atom
Corrected total energy
-40.7033
eV
Raw total energy
-40.7033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
2.1263
Total magnetisation
0.9736
μB

Additional Information

Prototype ID

AB2C4_1952_spg12

Decomposition

RbN4 RbBr

Computed at

2025-04-11 10:48:36

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: agm096450818).

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 agm096450818
data_agm096450818
_cell_length_a     4.81274
_cell_length_b     5.20596
_cell_length_c     8.63308
_cell_angle_alpha  75.92689
_cell_angle_beta   90.09796
_cell_angle_gamma  90.09012
_cell_volume       209.80867
_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
  Rb1 Rb 0.00026 0.04889 0.06368 1.00000
  Rb2 Rb 0.99963 0.37905 0.50775 1.00000
  Br1 Br 0.49993 0.21617 0.78577 1.00000
  N1 N 0.38105 0.49979 0.19572 1.00000
  N2 N 0.61904 0.92815 0.37568 1.00000
  N3 N 0.38078 0.92803 0.37555 1.00000
  N4 N 0.61931 0.49992 0.19585 1.00000
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