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Rb2MoF6

Alexandria ALEX

Alex-ID: agm089132002 · Space group: C2/m (#12)

Basic Information

Formula
Rb2MoF6
Alex-ID
agm089132002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.86
ų
Cell a
6.4973
Å
Cell b
6.4973
Å
Cell c
5.6539
Å
α angle
79.45
°
β angle
100.55
°
γ angle
83.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MoF6
Rb
2.00 · 22.2%
Mo
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-3.0186
eV/atom
Corrected total energy
-48.4571
eV
Raw total energy
-44.9261
eV

Electronic Structure

Indirect band gap
2.4510
eV
Direct band gap
2.4778
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_344_spg2

Decomposition

Rb2MoF6

Computed at

2025-03-15 05:34:58

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: agm089132002).

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 agm089132002
data_agm089132002
_cell_length_a     6.49733
_cell_length_b     6.49733
_cell_length_c     5.65389
_cell_angle_alpha  79.45283
_cell_angle_beta   100.54717
_cell_angle_gamma  83.26825
_cell_volume       227.86091
_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 0.00000 0.50000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  F1 F 0.41556 0.29077 0.29888 1.00000
  F2 F 0.27558 0.72442 0.25403 1.00000
  F3 F 0.70923 0.58444 0.29888 1.00000
  F4 F 0.58444 0.70923 0.70112 1.00000
  F5 F 0.29077 0.41556 0.70112 1.00000
  F6 F 0.72442 0.27558 0.74597 1.00000
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