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KLiGeCl4

Alexandria ALEX

Alex-ID: agm005048829 · Space group: P2_1/m (#11)

Basic Information

Formula
KLiGeCl4
Alex-ID
agm005048829
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
430.09
ų
Cell a
7.5623
Å
Cell b
6.9094
Å
Cell c
8.8746
Å
α angle
90.00
°
β angle
111.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiGeCl4
K
2.00 · 14.3%
Li
2.00 · 14.3%
Ge
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-1.7408
eV/atom
Corrected total energy
-49.6683
eV
Raw total energy
-49.6683
eV

Electronic Structure

Indirect band gap
3.9579
eV
Direct band gap
3.9755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

KGeCl3 LiCl

Computed at

2022-08-01 01:14:15.966085

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: agm005048829).

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 agm005048829
data_agm005048829
_cell_length_a     7.56232
_cell_length_b     6.90936
_cell_length_c     8.87462
_cell_angle_alpha  90.00000
_cell_angle_beta   111.95052
_cell_angle_gamma  90.00000
_cell_volume       430.09044
_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 0.70960 0.75000 0.97169 1.00000
  K2 K 0.29040 0.25000 0.02831 1.00000
  Li1 Li 0.28330 0.75000 0.31370 1.00000
  Li2 Li 0.71670 0.25000 0.68630 1.00000
  Ge1 Ge 0.78928 0.75000 0.52344 1.00000
  Ge2 Ge 0.21072 0.25000 0.47656 1.00000
  Cl1 Cl 0.94516 0.50487 0.71755 1.00000
  Cl2 Cl 0.05484 0.00487 0.28245 1.00000
  Cl3 Cl 0.05484 0.49513 0.28245 1.00000
  Cl4 Cl 0.94516 0.99513 0.71755 1.00000
  Cl5 Cl 0.41316 0.75000 0.12287 1.00000
  Cl6 Cl 0.58684 0.25000 0.87713 1.00000
  Cl7 Cl 0.50928 0.75000 0.58853 1.00000
  Cl8 Cl 0.49072 0.25000 0.41147 1.00000
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