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Cs(GeCl2)6

Alexandria ALEX

Alex-ID: agm006100463 · Space group: R-3m (#166)

Basic Information

Formula
Cs(GeCl2)6
Alex-ID
agm006100463
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
546.41
ų
Cell a
8.6491
Å
Cell b
8.6491
Å
Cell c
8.6491
Å
α angle
106.47
°
β angle
106.47
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(GeCl2)6
Cs
1.00 · 5.3%
Ge
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-1.0779
eV/atom
Corrected total energy
-64.0872
eV
Raw total energy
-64.0872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5070
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

GeCl2 CsGeCl3 Ge

Computed at

2023-08-25 16:05:03.742077

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: agm006100463).

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 agm006100463
data_agm006100463
_cell_length_a     8.64914
_cell_length_b     8.64914
_cell_length_c     8.64914
_cell_angle_alpha  106.47307
_cell_angle_beta   106.47307
_cell_angle_gamma  106.47307
_cell_volume       546.40636
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.77864 0.41586 0.77864 1.00000
  Ge2 Ge 0.77864 0.77864 0.41586 1.00000
  Ge3 Ge 0.41586 0.77864 0.77864 1.00000
  Ge4 Ge 0.22136 0.22136 0.58414 1.00000
  Ge5 Ge 0.22136 0.58414 0.22136 1.00000
  Ge6 Ge 0.58414 0.22136 0.22136 1.00000
  Cl1 Cl 0.88435 0.11565 0.50000 1.00000
  Cl2 Cl 0.41052 0.15562 0.41052 1.00000
  Cl3 Cl 0.41052 0.41052 0.15562 1.00000
  Cl4 Cl 0.84438 0.58948 0.58948 1.00000
  Cl5 Cl 0.58948 0.58948 0.84438 1.00000
  Cl6 Cl 0.58948 0.84438 0.58948 1.00000
  Cl7 Cl 0.50000 0.88435 0.11565 1.00000
  Cl8 Cl 0.11565 0.50000 0.88435 1.00000
  Cl9 Cl 0.11565 0.88435 0.50000 1.00000
  Cl10 Cl 0.50000 0.11565 0.88435 1.00000
  Cl11 Cl 0.88435 0.50000 0.11565 1.00000
  Cl12 Cl 0.15562 0.41052 0.41052 1.00000
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