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Rb(SbCl3)2

Alexandria ALEX

Alex-ID: agm097470944 · Space group: P1 (#1)

Basic Information

Formula
Rb(SbCl3)2
Alex-ID
agm097470944
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
390.50
ų
Cell a
5.8410
Å
Cell b
5.8928
Å
Cell c
13.3364
Å
α angle
77.54
°
β angle
116.49
°
γ angle
84.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(SbCl3)2
Rb
1.00 · 11.1%
Sb
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1212
eV/atom
Formation energy
-1.3908
eV/atom
Corrected total energy
-29.2522
eV
Raw total energy
-29.2522
eV

Electronic Structure

Indirect band gap
0.5470
eV
Direct band gap
1.0015
eV
DOS at Fermi level
-0.0884
Total magnetisation
1.0003
μB

Additional Information

Prototype ID

AB2C6_1290_spg12

Decomposition

Rb3Sb2Cl9 SbCl3 Sb

Computed at

2025-04-08 13:06:19

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: agm097470944).

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 agm097470944
data_agm097470944
_cell_length_a     5.84098
_cell_length_b     5.89278
_cell_length_c     13.33641
_cell_angle_alpha  77.53744
_cell_angle_beta   116.48749
_cell_angle_gamma  84.03387
_cell_volume       390.50282
_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 0.76242 0.52032 0.26041 1.00000
  Sb1 Sb 0.81631 0.82768 0.91451 1.00000
  Sb2 Sb 0.66079 0.93438 0.53376 1.00000
  Cl1 Cl 0.44579 0.82375 0.95039 1.00000
  Cl2 Cl 0.51646 0.36593 0.46754 1.00000
  Cl3 Cl 0.11201 0.72345 0.13625 1.00000
  Cl4 Cl 0.90619 0.41721 0.92122 1.00000
  Cl5 Cl 0.82617 0.95331 0.38344 1.00000
  Cl6 Cl 0.45386 0.93397 0.68250 1.00000
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