Navigation

HEAS Data Platform · Materials Science Database

Zn2Ge2Cl7

Alexandria ALEX

Alex-ID: agm005570596 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Zn2Ge2Cl7
Alex-ID
agm005570596
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
675.60
ų
Cell a
7.1683
Å
Cell b
7.1683
Å
Cell c
13.8019
Å
α angle
101.34
°
β angle
101.34
°
γ angle
95.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Ge2Cl7
Zn
4.00 · 18.2%
Ge
4.00 · 18.2%
Cl
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1350
eV/atom
Formation energy
-1.1944
eV/atom
Corrected total energy
-67.4132
eV
Raw total energy
-67.4132
eV

Electronic Structure

Indirect band gap
0.1255
eV
Direct band gap
0.3274
eV
DOS at Fermi level
1.5493
Total magnetisation
1.9942
μB

Additional Information

Prototype ID

A2B2C7_672_spg15

Decomposition

GeCl2 Ge ZnCl2

Computed at

2023-06-04 09:47:18.037456

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: agm005570596).

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 agm005570596
data_agm005570596
_cell_length_a     7.16827
_cell_length_b     7.16827
_cell_length_c     13.80192
_cell_angle_alpha  101.34262
_cell_angle_beta   101.34262
_cell_angle_gamma  95.18510
_cell_volume       675.59518
_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 0.30675 0.06846 0.20778 1.00000
  Zn2 Zn 0.06846 0.30675 0.70778 1.00000
  Zn3 Zn 0.93154 0.69325 0.29222 1.00000
  Zn4 Zn 0.69325 0.93154 0.79222 1.00000
  Ge1 Ge 0.32265 0.96260 0.52384 1.00000
  Ge2 Ge 0.03740 0.67735 0.97616 1.00000
  Ge3 Ge 0.96260 0.32265 0.02384 1.00000
  Ge4 Ge 0.67735 0.03740 0.47616 1.00000
  Cl1 Cl 0.16532 0.60838 0.40005 1.00000
  Cl2 Cl 0.27109 0.34840 0.15005 1.00000
  Cl3 Cl 0.54619 0.21007 0.35445 1.00000
  Cl4 Cl 0.01613 0.98387 0.25000 1.00000
  Cl5 Cl 0.60838 0.16532 0.90005 1.00000
  Cl6 Cl 0.34840 0.27109 0.65005 1.00000
  Cl7 Cl 0.21007 0.54619 0.85445 1.00000
  Cl8 Cl 0.78993 0.45381 0.14555 1.00000
  Cl9 Cl 0.65160 0.72891 0.34995 1.00000
  Cl10 Cl 0.39162 0.83468 0.09995 1.00000
  Cl11 Cl 0.98387 0.01613 0.75000 1.00000
  Cl12 Cl 0.45381 0.78993 0.64555 1.00000
  Cl13 Cl 0.72891 0.65160 0.84995 1.00000
  Cl14 Cl 0.83468 0.39162 0.59995 1.00000
Get direct link