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Rb2WF7

Alexandria ALEX

Alex-ID: agm044352939 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Rb2WF7
Alex-ID
agm044352939
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
398.71
ų
Cell a
8.0210
Å
Cell b
8.0210
Å
Cell c
10.0637
Å
α angle
55.06
°
β angle
124.94
°
γ angle
126.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2WF7
Rb
4.00 · 20.0%
W
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-3.0070
eV/atom
Corrected total energy
-109.8042
eV
Raw total energy
-101.1022
eV

Electronic Structure

Indirect band gap
3.2402
eV
Direct band gap
3.2483
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C7_11_spg15

Decomposition

Rb2WF7

Computed at

2024-12-18 02:16:50

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: agm044352939).

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 agm044352939
data_agm044352939
_cell_length_a     8.02103
_cell_length_b     8.02103
_cell_length_c     10.06371
_cell_angle_alpha  55.05944
_cell_angle_beta   124.94056
_cell_angle_gamma  126.65579
_cell_volume       398.70988
_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 0.23204 0.60890 0.22351 1.00000
  Rb2 Rb 0.39110 0.76796 0.72351 1.00000
  Rb3 Rb 0.60890 0.23204 0.27649 1.00000
  Rb4 Rb 0.76796 0.39110 0.77649 1.00000
  W1 W 0.87169 0.87169 0.25000 1.00000
  W2 W 0.12831 0.12831 0.75000 1.00000
  F1 F 0.92613 0.69107 0.21182 1.00000
  F2 F 0.30893 0.07387 0.71182 1.00000
  F3 F 0.06166 0.29602 0.49608 1.00000
  F4 F 0.98948 0.20368 0.15895 1.00000
  F5 F 0.59377 0.59377 0.25000 1.00000
  F6 F 0.70398 0.93834 0.99608 1.00000
  F7 F 0.20368 0.98948 0.34105 1.00000
  F8 F 0.79632 0.01052 0.65895 1.00000
  F9 F 0.29602 0.06166 0.00392 1.00000
  F10 F 0.40623 0.40623 0.75000 1.00000
  F11 F 0.01052 0.79632 0.84105 1.00000
  F12 F 0.93834 0.70398 0.50392 1.00000
  F13 F 0.69107 0.92613 0.28818 1.00000
  F14 F 0.07387 0.30893 0.78818 1.00000
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