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Rb2N2Cl

Alexandria ALEX

Alex-ID: agm003398541 · Space group: C2/m (#12)

Basic Information

Formula
Rb2N2Cl
Alex-ID
agm003398541
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.36
ų
Cell a
4.5706
Å
Cell b
4.5706
Å
Cell c
7.8045
Å
α angle
86.46
°
β angle
86.46
°
γ angle
65.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2N2Cl
Rb
2.00 · 40.0%
N
2.00 · 40.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-1.0758
eV/atom
Corrected total energy
-24.4731
eV
Raw total energy
-24.4731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1506
eV
DOS at Fermi level
2.3365
Total magnetisation
1.0040
μB

Additional Information

Prototype ID

AB2C2_1894_spg12

Decomposition

RbN3 Rb RbCl

Computed at

2022-02-19 17:34:23.868158

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: agm003398541).

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 agm003398541
data_agm003398541
_cell_length_a     4.57061
_cell_length_b     4.57061
_cell_length_c     7.80453
_cell_angle_alpha  86.46353
_cell_angle_beta   86.46353
_cell_angle_gamma  65.84684
_cell_volume       148.36480
_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 0.33272 0.33272 0.25307 1.00000
  Rb2 Rb 0.66728 0.66728 0.74693 1.00000
  N1 N 0.88076 0.11924 0.50000 1.00000
  N2 N 0.11924 0.88076 0.50000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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