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KIn(GeCl4)2

Alexandria ALEX

Alex-ID: agm004898640 · Space group: P-1 (#2)

Basic Information

Formula
KIn(GeCl4)2
Alex-ID
agm004898640
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
391.00
ų
Cell a
7.2986
Å
Cell b
6.1676
Å
Cell c
8.7709
Å
α angle
93.69
°
β angle
85.33
°
γ angle
85.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn(GeCl4)2
K
1.00 · 8.3%
In
1.00 · 8.3%
Ge
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.4732
eV/atom
Corrected total energy
-40.8163
eV
Raw total energy
-40.8163
eV

Electronic Structure

Indirect band gap
2.8882
eV
Direct band gap
2.9432
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

InCl3 KGeCl3 GeCl2

Computed at

2022-12-23 12:59:06.990158

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: agm004898640).

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 agm004898640
data_agm004898640
_cell_length_a     7.29859
_cell_length_b     6.16757
_cell_length_c     8.77089
_cell_angle_alpha  93.68801
_cell_angle_beta   85.32563
_cell_angle_gamma  85.01506
_cell_volume       391.00097
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.39992 0.46822 0.76492 1.00000
  Ge2 Ge 0.60008 0.53178 0.23508 1.00000
  Cl1 Cl 0.17577 0.79770 0.17718 1.00000
  Cl2 Cl 0.70151 0.79148 0.05898 1.00000
  Cl3 Cl 0.89634 0.30135 0.23034 1.00000
  Cl4 Cl 0.82423 0.20230 0.82282 1.00000
  Cl5 Cl 0.29849 0.20852 0.94102 1.00000
  Cl6 Cl 0.10366 0.69865 0.76966 1.00000
  Cl7 Cl 0.65287 0.72240 0.45827 1.00000
  Cl8 Cl 0.34713 0.27760 0.54173 1.00000
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