Navigation

HEAS Data Platform · Materials Science Database

K2Ge3Cl8

Alexandria ALEX

Alex-ID: agm003353709 · Space group: C2/m (#12)

Basic Information

Formula
K2Ge3Cl8
Alex-ID
agm003353709
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.58
ų
Cell a
6.9613
Å
Cell b
8.0152
Å
Cell c
8.5999
Å
α angle
117.78
°
β angle
106.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ge3Cl8
K
2.00 · 15.4%
Ge
3.00 · 23.1%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.5229
eV/atom
Corrected total energy
-45.8854
eV
Raw total energy
-45.8854
eV

Electronic Structure

Indirect band gap
2.8867
eV
Direct band gap
2.9952
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_9_spg12

Decomposition

GeCl2 KGeCl3

Computed at

2022-02-03 05:07:18.770127

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: agm003353709).

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 agm003353709
data_agm003353709
_cell_length_a     6.96131
_cell_length_b     8.01515
_cell_length_c     8.59989
_cell_angle_alpha  117.77519
_cell_angle_beta   106.31558
_cell_angle_gamma  90.00000
_cell_volume       402.58469
_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 0.33083 0.26637 0.53274 1.00000
  K2 K 0.66917 0.73363 0.46726 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.25985 0.00000 1.00000
  Ge3 Ge 1.00000 0.74015 1.00000 1.00000
  Cl1 Cl 0.94902 0.60484 0.20968 1.00000
  Cl2 Cl 0.05098 0.39516 0.79032 1.00000
  Cl3 Cl 0.89685 0.10691 0.21382 1.00000
  Cl4 Cl 0.10315 0.89309 0.78618 1.00000
  Cl5 Cl 0.60965 0.66354 0.79097 1.00000
  Cl6 Cl 0.60965 0.12743 0.79097 1.00000
  Cl7 Cl 0.39035 0.87257 0.20903 1.00000
  Cl8 Cl 0.39035 0.33646 0.20903 1.00000
Get direct link