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RbV3Cl8

Alexandria ALEX

Alex-ID: agm017705909 · Space group: R-3m (#166)

Basic Information

Formula
RbV3Cl8
Alex-ID
agm017705909
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
362.51
ų
Cell a
8.9535
Å
Cell b
8.9535
Å
Cell c
8.9535
Å
α angle
47.95
°
β angle
47.95
°
γ angle
47.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV3Cl8
Rb
1.00 · 8.3%
V
3.00 · 25.0%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.7374
eV/atom
Corrected total energy
-59.2031
eV
Raw total energy
-59.2031
eV

Electronic Structure

Indirect band gap
0.0985
eV
Direct band gap
0.0985
eV
DOS at Fermi level
10.3229
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C8_348_spg166

Decomposition

Rb(VCl3)2 RbV4Cl11 V

Computed at

2024-12-08 06:34:57

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: agm017705909).

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 agm017705909
data_agm017705909
_cell_length_a     8.95348
_cell_length_b     8.95348
_cell_length_c     8.95348
_cell_angle_alpha  47.94853
_cell_angle_beta   47.94853
_cell_angle_gamma  47.94853
_cell_volume       362.51477
_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 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.27535 0.27535 0.27535 1.00000
  Cl2 Cl 0.72465 0.72465 0.72465 1.00000
  Cl3 Cl 0.23012 0.70594 0.23012 1.00000
  Cl4 Cl 0.23012 0.23012 0.70594 1.00000
  Cl5 Cl 0.70594 0.23012 0.23012 1.00000
  Cl6 Cl 0.29406 0.76988 0.76988 1.00000
  Cl7 Cl 0.76988 0.76988 0.29406 1.00000
  Cl8 Cl 0.76988 0.29406 0.76988 1.00000
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