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Rb2Ga3F11

Alexandria ALEX

Alex-ID: agm007884022 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2Ga3F11
Alex-ID
agm007884022
Elements
3
Sites
32
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
493.55
ų
Cell a
7.6463
Å
Cell b
6.4844
Å
Cell c
10.0826
Å
α angle
80.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ga3F11
Rb
4.00 · 12.5%
Ga
6.00 · 18.8%
F
22.00 · 68.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0295
eV/atom
Corrected total energy
-150.2547
eV
Raw total energy
-150.2547
eV

Electronic Structure

Indirect band gap
5.0328
eV
Direct band gap
5.0505
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5215
μB

Additional Information

Prototype ID

A2B3C11_39_spg11

Decomposition

Rb2Ga3F11

Computed at

2024-10-03 22:50:19.264040

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: agm007884022).

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 agm007884022
data_agm007884022
_cell_length_a     7.64632
_cell_length_b     6.48441
_cell_length_c     10.08260
_cell_angle_alpha  80.85122
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.55492
_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 0.75000 0.05173 0.25600 1.00000
  Rb2 Rb 0.25000 0.94827 0.74400 1.00000
  Rb3 Rb 0.25000 0.06284 0.32811 1.00000
  Rb4 Rb 0.75000 0.93716 0.67189 1.00000
  Ga1 Ga 0.49622 0.60022 0.12874 1.00000
  Ga2 Ga 0.99622 0.39978 0.87126 1.00000
  Ga3 Ga 0.50378 0.39978 0.87126 1.00000
  Ga4 Ga 0.00378 0.60022 0.12874 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
  Ga6 Ga 0.00000 0.50000 0.50000 1.00000
  F1 F 0.75000 0.65141 0.11458 1.00000
  F2 F 0.25000 0.34859 0.88542 1.00000
  F3 F 0.25000 0.51652 0.15049 1.00000
  F4 F 0.75000 0.48348 0.84951 1.00000
  F5 F 0.75000 0.44236 0.53560 1.00000
  F6 F 0.25000 0.55764 0.46440 1.00000
  F7 F 0.53313 0.45386 0.30968 1.00000
  F8 F 0.03313 0.54614 0.69032 1.00000
  F9 F 0.46687 0.54614 0.69032 1.00000
  F10 F 0.96687 0.45386 0.30968 1.00000
  F11 F 0.53464 0.33065 0.06823 1.00000
  F12 F 0.03464 0.66935 0.93177 1.00000
  F13 F 0.46536 0.66935 0.93177 1.00000
  F14 F 0.96536 0.33065 0.06823 1.00000
  F15 F 0.45902 0.86210 0.16286 1.00000
  F16 F 0.95902 0.13790 0.83714 1.00000
  F17 F 0.54098 0.13790 0.83714 1.00000
  F18 F 0.04098 0.86210 0.16286 1.00000
  F19 F 0.45842 0.21706 0.54177 1.00000
  F20 F 0.95842 0.78294 0.45823 1.00000
  F21 F 0.54158 0.78294 0.45823 1.00000
  F22 F 0.04158 0.21706 0.54177 1.00000
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