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Rb2SeCl4

Alexandria ALEX

Alex-ID: agm003447286 · Space group: P2_1/m (#11)

Basic Information

Formula
Rb2SeCl4
Alex-ID
agm003447286
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
595.30
ų
Cell a
12.0870
Å
Cell b
8.0600
Å
Cell c
8.5661
Å
α angle
90.00
°
β angle
134.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SeCl4
Rb
4.00 · 28.6%
Se
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-1.4539
eV/atom
Corrected total energy
-41.2365
eV
Raw total energy
-41.2365
eV

Electronic Structure

Indirect band gap
1.4665
eV
Direct band gap
1.4665
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1129_spg11

Decomposition

Rb2SeCl6 Se RbCl

Computed at

2022-02-28 20:39:11.421661

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: agm003447286).

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 agm003447286
data_agm003447286
_cell_length_a     12.08697
_cell_length_b     8.05999
_cell_length_c     8.56610
_cell_angle_alpha  90.00000
_cell_angle_beta   134.49204
_cell_angle_gamma  90.00000
_cell_volume       595.30058
_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 0.38084 0.75000 0.88331 1.00000
  Rb2 Rb 0.61916 0.25000 0.11669 1.00000
  Rb3 Rb 0.31647 0.25000 0.31730 1.00000
  Rb4 Rb 0.68353 0.75000 0.68270 1.00000
  Se1 Se 0.23391 0.75000 0.23776 1.00000
  Se2 Se 0.76609 0.25000 0.76224 1.00000
  Cl1 Cl 0.50201 0.49965 0.26792 1.00000
  Cl2 Cl 0.06889 0.75000 0.87608 1.00000
  Cl3 Cl 0.93111 0.25000 0.12392 1.00000
  Cl4 Cl 0.50201 0.00035 0.26792 1.00000
  Cl5 Cl 0.93377 0.25000 0.73244 1.00000
  Cl6 Cl 0.49799 0.99965 0.73208 1.00000
  Cl7 Cl 0.49799 0.50035 0.73208 1.00000
  Cl8 Cl 0.06623 0.75000 0.26756 1.00000
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