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KRbGeCl4

Alexandria ALEX

Alex-ID: agm005048824 · Space group: I4mm (#107)

Basic Information

Formula
KRbGeCl4
Alex-ID
agm005048824
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
225.51
ų
Cell a
5.2594
Å
Cell b
5.2594
Å
Cell c
8.9608
Å
α angle
107.07
°
β angle
107.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbGeCl4
K
1.00 · 14.3%
Rb
1.00 · 14.3%
Ge
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-1.8030
eV/atom
Corrected total energy
-24.3238
eV
Raw total energy
-24.3238
eV

Electronic Structure

Indirect band gap
1.6478
eV
Direct band gap
1.6478
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

RbGeCl3 KCl

Computed at

2022-07-31 17:04:30.239832

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: agm005048824).

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 agm005048824
data_agm005048824
_cell_length_a     5.25939
_cell_length_b     5.25939
_cell_length_c     8.96078
_cell_angle_alpha  107.06566
_cell_angle_beta   107.06566
_cell_angle_gamma  90.00000
_cell_volume       225.51076
_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
  K1 K 0.35995 0.35995 0.71990 1.00000
  Rb1 Rb 0.64151 0.64151 0.28302 1.00000
  Ge1 Ge 0.99790 0.99790 0.99581 1.00000
  Cl1 Cl 0.99614 0.49614 0.99228 1.00000
  Cl2 Cl 0.49614 0.99614 0.99228 1.00000
  Cl3 Cl 0.83991 0.83991 0.67981 1.00000
  Cl4 Cl 0.16845 0.16845 0.33690 1.00000
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