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Rb2Ga2F7

Alexandria ALEX

Alex-ID: agm003318082 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Ga2F7
Alex-ID
agm003318082
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.79
ų
Cell a
6.1699
Å
Cell b
5.8111
Å
Cell c
5.8111
Å
α angle
104.34
°
β angle
90.95
°
γ angle
90.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ga2F7
Rb
2.00 · 18.2%
Ga
2.00 · 18.2%
F
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
-2.7865
eV/atom
Corrected total energy
-48.5894
eV
Raw total energy
-48.5894
eV

Electronic Structure

Indirect band gap
0.0812
eV
Direct band gap
0.7033
eV
DOS at Fermi level
1.7221
Total magnetisation
0.9977
μB

Additional Information

Prototype ID

A2B2C7_294_spg12

Decomposition

Rb3Ga2F9 RbGaF4 Ga

Computed at

2022-01-22 08:45:56.292067

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: agm003318082).

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 agm003318082
data_agm003318082
_cell_length_a     6.16994
_cell_length_b     5.81112
_cell_length_c     5.81112
_cell_angle_alpha  104.34101
_cell_angle_beta   90.94544
_cell_angle_gamma  90.94544
_cell_volume       201.78765
_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 0.22854 0.77146 1.00000
  Rb2 Rb 0.50000 0.77146 0.22854 1.00000
  Ga1 Ga 0.00564 0.72027 0.72027 1.00000
  Ga2 Ga 0.99436 0.27973 0.27973 1.00000
  F1 F 0.18795 0.56407 0.88239 1.00000
  F2 F 0.81205 0.11761 0.43593 1.00000
  F3 F 0.81205 0.43593 0.11761 1.00000
  F4 F 0.18795 0.88239 0.56407 1.00000
  F5 F 0.29585 0.28430 0.28430 1.00000
  F6 F 0.00000 0.00000 0.00000 1.00000
  F7 F 0.70415 0.71570 0.71570 1.00000
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