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Rb4N3Cl4

Alexandria ALEX

Alex-ID: agm005706254 · Space group: P1 (#1)

Basic Information

Formula
Rb4N3Cl4
Alex-ID
agm005706254
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
342.48
ų
Cell a
6.3572
Å
Cell b
4.3962
Å
Cell c
17.3841
Å
α angle
87.27
°
β angle
85.74
°
γ angle
134.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4N3Cl4
Rb
4.00 · 36.4%
N
3.00 · 27.3%
Cl
4.00 · 36.4%

Energy & Stability

Energy above hull
1.2777
eV/atom
Formation energy
-0.4308
eV/atom
Corrected total energy
-37.4820
eV
Raw total energy
-37.4820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2338
eV
DOS at Fermi level
3.2215
Total magnetisation
3.0021
μB

Additional Information

Prototype ID

A3B4C4_236_spg1

Decomposition

RbN4Cl RbCl

Computed at

2023-07-02 04:48:01.717738

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: agm005706254).

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 agm005706254
data_agm005706254
_cell_length_a     6.35721
_cell_length_b     4.39625
_cell_length_c     17.38408
_cell_angle_alpha  87.27361
_cell_angle_beta   85.74468
_cell_angle_gamma  134.44935
_cell_volume       342.47917
_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 0.45530 0.08888 0.69126 1.00000
  Rb2 Rb 0.66772 0.36478 0.31208 1.00000
  Rb3 Rb 0.06337 0.22262 0.50343 1.00000
  Rb4 Rb 0.29374 0.30195 0.95658 1.00000
  N1 N 0.16097 0.34898 0.32694 1.00000
  N2 N 0.96874 0.08988 0.68356 1.00000
  N3 N 0.79165 0.30465 0.95683 1.00000
  Cl1 Cl 0.56387 0.22307 0.50258 1.00000
  Cl2 Cl 0.71937 0.17952 0.05625 1.00000
  Cl3 Cl 0.89376 0.03133 0.78322 1.00000
  Cl4 Cl 0.22001 0.44132 0.22727 1.00000
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