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RbGeF3

Alexandria ALEX

Alex-ID: agm002147642 · Space group: R-3 (#148)

Basic Information

Formula
RbGeF3
Alex-ID
agm002147642
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
229.88
ų
Cell a
6.7779
Å
Cell b
6.7742
Å
Cell c
6.7818
Å
α angle
61.98
°
β angle
61.98
°
γ angle
61.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeF3
Ge
2.00 · 20.0%
Rb
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-2.7308
eV/atom
Corrected total energy
-47.0015
eV
Raw total energy
-47.0015
eV

Electronic Structure

Indirect band gap
4.8367
eV
Direct band gap
4.9723
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_35_spg148

Decomposition

RbGeF3

Computed at

2018-06-05 15:45:17

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: agm002147642).

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 agm002147642
data_agm002147642
_cell_length_a     6.77785
_cell_length_b     6.77419
_cell_length_c     6.78183
_cell_angle_alpha  61.98319
_cell_angle_beta   61.97670
_cell_angle_gamma  61.94825
_cell_volume       229.88279
_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
  Ge1 Ge 0.65999 0.65987 0.66008 1.00000
  Ge2 Ge 0.34002 0.34014 0.33991 1.00000
  Rb1 Rb 0.88031 0.88054 0.88003 1.00000
  Rb2 Rb 0.11968 0.11946 0.11997 1.00000
  F1 F 0.92140 0.77568 0.48584 1.00000
  F2 F 0.77590 0.48549 0.92134 1.00000
  F3 F 0.48556 0.92162 0.77574 1.00000
  F4 F 0.07859 0.22432 0.51417 1.00000
  F5 F 0.51444 0.07838 0.22426 1.00000
  F6 F 0.22410 0.51451 0.07866 1.00000
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