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Rb(SeCl4)2

Alexandria ALEX

Alex-ID: agm005998742 · Space group: C2/m (#12)

Basic Information

Formula
Rb(SeCl4)2
Alex-ID
agm005998742
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.10
ų
Cell a
5.2016
Å
Cell b
7.5005
Å
Cell c
10.7110
Å
α angle
113.32
°
β angle
104.02
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(SeCl4)2
Rb
1.00 · 9.1%
Se
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-1.0466
eV/atom
Corrected total energy
-29.4927
eV
Raw total energy
-29.4927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1513_spg12

Decomposition

Rb2SeCl6 SeCl4 Se

Computed at

2023-09-26 06:10:14

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: agm005998742).

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 agm005998742
data_agm005998742
_cell_length_a     5.20158
_cell_length_b     7.50046
_cell_length_c     10.71097
_cell_angle_alpha  113.31832
_cell_angle_beta   104.01960
_cell_angle_gamma  90.06739
_cell_volume       370.10099
_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 0.00008 0.00011 0.00015 1.00000
  Se1 Se 0.39777 0.46573 0.79481 1.00000
  Se2 Se 0.60220 0.53425 0.20512 1.00000
  Cl1 Cl 0.09446 0.52568 0.18962 1.00000
  Cl2 Cl 0.90553 0.47432 0.81034 1.00000
  Cl3 Cl 0.53030 0.75950 0.06028 1.00000
  Cl4 Cl 0.29557 0.20569 0.59133 1.00000
  Cl5 Cl 0.35341 0.69254 0.70450 1.00000
  Cl6 Cl 0.46970 0.24048 0.93970 1.00000
  Cl7 Cl 0.70442 0.79427 0.40862 1.00000
  Cl8 Cl 0.64656 0.30742 0.29543 1.00000
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