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Rb(Se3N)2

Alexandria ALEX

Alex-ID: agm005773347 · Space group: C2/m (#12)

Basic Information

Formula
Rb(Se3N)2
Alex-ID
agm005773347
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.22
ų
Cell a
7.0183
Å
Cell b
7.3119
Å
Cell c
7.3119
Å
α angle
70.83
°
β angle
62.76
°
γ angle
62.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Se3N)2
Rb
1.00 · 11.1%
Se
6.00 · 66.7%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
1.2891
eV/atom
Formation energy
0.9953
eV/atom
Corrected total energy
-28.8586
eV
Raw total energy
-28.8586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.8025
Total magnetisation
5.8770
μB

Additional Information

Prototype ID

AB2C6_2892_spg12

Decomposition

SeN Se2N Rb2Se5

Computed at

2023-07-08 23:18:19.257942

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: agm005773347).

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 agm005773347
data_agm005773347
_cell_length_a     7.01833
_cell_length_b     7.31185
_cell_length_c     7.31185
_cell_angle_alpha  70.83469
_cell_angle_beta   62.75517
_cell_angle_gamma  62.75511
_cell_volume       293.22066
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16228 0.52478 0.80095 1.00000
  Se2 Se 0.83772 0.19905 0.47522 1.00000
  Se3 Se 0.83772 0.47522 0.19905 1.00000
  Se4 Se 0.50000 0.13904 0.86096 1.00000
  Se5 Se 0.16228 0.80095 0.52478 1.00000
  Se6 Se 0.50000 0.86096 0.13904 1.00000
  N1 N 0.66658 0.67074 0.67073 1.00000
  N2 N 0.33342 0.32926 0.32927 1.00000
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