Navigation

HEAS Data Platform · Materials Science Database

Zn2GeCl6

Alexandria ALEX

Alex-ID: agm005676798 · Space group: C2/c (#15)

Basic Information

Formula
Zn2GeCl6
Alex-ID
agm005676798
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
530.95
ų
Cell a
6.6904
Å
Cell b
9.7925
Å
Cell c
9.7925
Å
α angle
80.01
°
β angle
65.47
°
γ angle
65.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2GeCl6
Zn
4.00 · 22.2%
Ge
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.3925
eV/atom
Corrected total energy
-54.4591
eV
Raw total energy
-54.4591
eV

Electronic Structure

Indirect band gap
3.5676
eV
Direct band gap
3.5796
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_966_spg15

Decomposition

GeCl2 ZnCl2

Computed at

2023-07-06 21:03:51.215918

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: agm005676798).

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 agm005676798
data_agm005676798
_cell_length_a     6.69045
_cell_length_b     9.79250
_cell_length_c     9.79250
_cell_angle_alpha  80.01069
_cell_angle_beta   65.46641
_cell_angle_gamma  65.46640
_cell_volume       530.95228
_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
  Zn1 Zn 0.21702 0.62291 0.80754 1.00000
  Zn2 Zn 0.28298 0.19246 0.37709 1.00000
  Zn3 Zn 0.78298 0.37709 0.19246 1.00000
  Zn4 Zn 0.71702 0.80754 0.62291 1.00000
  Ge1 Ge 0.25000 0.23832 0.76168 1.00000
  Ge2 Ge 0.75000 0.76168 0.23832 1.00000
  Cl1 Cl 0.46051 0.71615 0.60160 1.00000
  Cl2 Cl 0.03949 0.39840 0.28385 1.00000
  Cl3 Cl 0.53949 0.28385 0.39840 1.00000
  Cl4 Cl 0.96051 0.60160 0.71615 1.00000
  Cl5 Cl 0.90579 0.87354 0.38753 1.00000
  Cl6 Cl 0.59421 0.61247 0.12646 1.00000
  Cl7 Cl 0.09421 0.12646 0.61247 1.00000
  Cl8 Cl 0.40579 0.38753 0.87354 1.00000
  Cl9 Cl 0.04435 0.79696 0.99542 1.00000
  Cl10 Cl 0.45565 0.00458 0.20304 1.00000
  Cl11 Cl 0.95565 0.20304 0.00458 1.00000
  Cl12 Cl 0.54435 0.99542 0.79696 1.00000
Get direct link