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RbWCl6

Alexandria ALEX

Alex-ID: agm003220080 · Space group: C2/c (#15)

Basic Information

Formula
RbWCl6
Alex-ID
agm003220080
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
485.38
ų
Cell a
6.9193
Å
Cell b
6.9193
Å
Cell c
12.3903
Å
α angle
79.44
°
β angle
79.44
°
γ angle
56.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbWCl6
Rb
2.00 · 12.5%
W
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.6026
eV/atom
Corrected total energy
-68.5297
eV
Raw total energy
-68.5297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
12.5541
Total magnetisation
2.0041
μB

Additional Information

Prototype ID

ABC6_72_spg15

Decomposition

RbWCl6

Computed at

2021-12-06 05:45:39.318878

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: agm003220080).

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 agm003220080
data_agm003220080
_cell_length_a     6.91929
_cell_length_b     6.91929
_cell_length_c     12.39031
_cell_angle_alpha  79.44416
_cell_angle_beta   79.44416
_cell_angle_gamma  56.78005
_cell_volume       485.38088
_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 0.90326 0.09674 0.75000 1.00000
  Rb2 Rb 0.09674 0.90326 0.25000 1.00000
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.46845 0.69743 0.60331 1.00000
  Cl2 Cl 0.53155 0.30257 0.39669 1.00000
  Cl3 Cl 0.30257 0.53155 0.89669 1.00000
  Cl4 Cl 0.69743 0.46845 0.10331 1.00000
  Cl5 Cl 0.38858 0.18763 0.66064 1.00000
  Cl6 Cl 0.61142 0.81237 0.33936 1.00000
  Cl7 Cl 0.81237 0.61142 0.83936 1.00000
  Cl8 Cl 0.18763 0.38858 0.16064 1.00000
  Cl9 Cl 0.80283 0.89183 0.03260 1.00000
  Cl10 Cl 0.19717 0.10817 0.96740 1.00000
  Cl11 Cl 0.10817 0.19717 0.46740 1.00000
  Cl12 Cl 0.89183 0.80283 0.53260 1.00000
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