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Rb2MoOF6

Alexandria ALEX

Alex-ID: agm004486038 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2MoOF6
Alex-ID
agm004486038
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.04
ų
Cell a
6.2936
Å
Cell b
6.2936
Å
Cell c
6.5810
Å
α angle
61.43
°
β angle
61.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2MoOF6
Mo
1.00 · 10.0%
O
1.00 · 10.0%
Rb
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3426
eV/atom
Formation energy
-2.4694
eV/atom
Corrected total energy
-50.9414
eV
Raw total energy
-46.7081
eV

Electronic Structure

Indirect band gap
1.0702
eV
Direct band gap
1.0930
eV
DOS at Fermi level
0.0000
Total magnetisation
-4.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

RbMoF6 Rb2MoF7 Rb2Mo(OF2)2 RbO12

Computed at

2017-10-18 15:07:43

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: agm004486038).

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 agm004486038
data_agm004486038
_cell_length_a     6.29362
_cell_length_b     6.29362
_cell_length_c     6.58103
_cell_angle_alpha  61.43446
_cell_angle_beta   61.43446
_cell_angle_gamma  90.00000
_cell_volume       192.03590
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 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
  F1 F 0.20972 0.20972 0.58057 1.00000
  F2 F 0.79028 0.79028 0.41943 1.00000
  F3 F 0.22226 0.22226 0.00000 1.00000
  F4 F 0.77774 0.77774 0.00000 1.00000
  F5 F 0.77774 0.22226 0.00000 1.00000
  F6 F 0.22226 0.77774 0.00000 1.00000
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