Navigation

HEAS Data Platform · Materials Science Database

RbGeF5

Alexandria ALEX

Alex-ID: agm028097065 · Space group: Fmmm (#69)

Basic Information

Formula
RbGeF5
Alex-ID
agm028097065
Elements
3
Sites
14
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
241.66
ų
Cell a
7.9428
Å
Cell b
6.8032
Å
Cell c
6.7933
Å
α angle
71.49
°
β angle
54.31
°
γ angle
54.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGeF5
Rb
2.00 · 14.3%
Ge
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.9568
eV/atom
Corrected total energy
-66.7702
eV
Raw total energy
-66.7702
eV

Electronic Structure

Indirect band gap
4.8689
eV
Direct band gap
4.8884
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_254_spg15

Decomposition

RbGeF5

Computed at

2025-01-09 02:25:45

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: agm028097065).

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 agm028097065
data_agm028097065
_cell_length_a     7.94278
_cell_length_b     6.80321
_cell_length_c     6.79334
_cell_angle_alpha  71.48956
_cell_angle_beta   54.31303
_cell_angle_gamma  54.19741
_cell_volume       241.65691
_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 0.26795 0.26795 0.73205 1.00000
  Rb2 Rb 0.73205 0.73205 0.26795 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  F1 F 0.75267 0.47272 0.96936 1.00000
  F2 F 0.03064 0.19476 0.24733 1.00000
  F3 F 0.19476 0.03064 0.52728 1.00000
  F4 F 0.28773 0.71227 0.28773 1.00000
  F5 F 0.47272 0.75267 0.80524 1.00000
  F6 F 0.52728 0.24733 0.19476 1.00000
  F7 F 0.71227 0.28773 0.71227 1.00000
  F8 F 0.80524 0.96936 0.47272 1.00000
  F9 F 0.96936 0.80524 0.75267 1.00000
  F10 F 0.24733 0.52728 0.03064 1.00000
Get direct link