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Rb2YWF6

Alexandria ALEX

Alex-ID: agm004486355 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2YWF6
Alex-ID
agm004486355
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
224.91
ų
Cell a
7.2021
Å
Cell b
7.2021
Å
Cell c
6.6885
Å
α angle
57.43
°
β angle
57.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2YWF6
Y
1.00 · 10.0%
Rb
2.00 · 20.0%
W
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6060
eV/atom
Formation energy
-2.7699
eV/atom
Corrected total energy
-57.5739
eV
Raw total energy
-53.2229
eV

Electronic Structure

Indirect band gap
1.0088
eV
Direct band gap
1.1802
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Rb2WF6 Rb2YF5 RbY2F7 W

Computed at

2017-10-21 08:56:46

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: agm004486355).

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 agm004486355
data_agm004486355
_cell_length_a     7.20206
_cell_length_b     7.20206
_cell_length_c     6.68846
_cell_angle_alpha  57.42557
_cell_angle_beta   57.42557
_cell_angle_gamma  90.00000
_cell_volume       224.90542
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  F1 F 0.24254 0.24254 0.51492 1.00000
  F2 F 0.75746 0.75746 0.48508 1.00000
  F3 F 0.28700 0.28700 0.00000 1.00000
  F4 F 0.71300 0.71300 0.00000 1.00000
  F5 F 0.71300 0.28700 0.00000 1.00000
  F6 F 0.28700 0.71300 0.00000 1.00000
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