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Rb2WF6

Alexandria ALEX

Alex-ID: agm014084669 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Rb2WF6
Alex-ID
agm014084669
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
403.62
ų
Cell a
5.8413
Å
Cell b
5.8413
Å
Cell c
11.8293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2WF6
Rb
4.00 · 22.2%
W
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0057
eV/atom
Corrected total energy
-100.9253
eV
Raw total energy
-92.2233
eV

Electronic Structure

Indirect band gap
3.6521
eV
Direct band gap
3.6521
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C6_420_spg14

Decomposition

Rb2WF6

Computed at

2024-12-26 13:39:46

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: agm014084669).

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 agm014084669
data_agm014084669
_cell_length_a     5.84129
_cell_length_b     5.84129
_cell_length_c     11.82927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.62196
_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 0.33557 1.00000
  Rb2 Rb 0.00000 0.00000 0.83557 1.00000
  Rb3 Rb 0.00000 0.00000 0.16443 1.00000
  Rb4 Rb 0.50000 0.50000 0.66443 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  F1 F 0.82886 0.82886 0.37603 1.00000
  F2 F 0.17114 0.17114 0.37603 1.00000
  F3 F 0.67114 0.32886 0.87603 1.00000
  F4 F 0.32886 0.67114 0.87603 1.00000
  F5 F 0.67114 0.32886 0.12397 1.00000
  F6 F 0.32886 0.67114 0.12397 1.00000
  F7 F 0.82886 0.82886 0.62397 1.00000
  F8 F 0.17114 0.17114 0.62397 1.00000
  F9 F 0.74243 0.74243 0.00000 1.00000
  F10 F 0.25757 0.25757 0.00000 1.00000
  F11 F 0.75757 0.24243 0.50000 1.00000
  F12 F 0.24243 0.75757 0.50000 1.00000
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