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Hg(GeCl3)2

Alexandria ALEX

Alex-ID: agm003499321 · Space group: Ibam (#72)

Basic Information

Formula
Hg(GeCl3)2
Alex-ID
agm003499321
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
728.74
ų
Cell a
8.1300
Å
Cell b
10.3218
Å
Cell c
10.3218
Å
α angle
73.17
°
β angle
67.49
°
γ angle
67.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(GeCl3)2
Hg
2.00 · 11.1%
Ge
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-1.0368
eV/atom
Corrected total energy
-52.9008
eV
Raw total energy
-52.9008
eV

Electronic Structure

Indirect band gap
0.2266
eV
Direct band gap
0.5411
eV
DOS at Fermi level
1.7713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1017_spg72

Decomposition

GeCl2 Hg GeCl4

Computed at

2022-04-21 14:54:19.468805

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: agm003499321).

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 agm003499321
data_agm003499321
_cell_length_a     8.12996
_cell_length_b     10.32180
_cell_length_c     10.32180
_cell_angle_alpha  73.16693
_cell_angle_beta   67.48768
_cell_angle_gamma  67.48768
_cell_volume       728.73553
_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
  Hg1 Hg 0.25000 0.00008 0.99992 1.00000
  Hg2 Hg 0.75000 0.99992 0.00008 1.00000
  Ge1 Ge 0.31749 0.57381 0.78792 1.00000
  Ge2 Ge 0.18251 0.21208 0.42619 1.00000
  Ge3 Ge 0.68251 0.42619 0.21208 1.00000
  Ge4 Ge 0.81749 0.78792 0.57381 1.00000
  Cl1 Cl 0.57335 0.67488 0.67452 1.00000
  Cl2 Cl 0.92665 0.32548 0.32512 1.00000
  Cl3 Cl 0.42665 0.32512 0.32548 1.00000
  Cl4 Cl 0.07335 0.67452 0.67488 1.00000
  Cl5 Cl 0.92754 0.79270 0.34440 1.00000
  Cl6 Cl 0.57246 0.65560 0.20730 1.00000
  Cl7 Cl 0.07246 0.20730 0.65560 1.00000
  Cl8 Cl 0.42754 0.34440 0.79270 1.00000
  Cl9 Cl 0.19398 0.60710 0.00857 1.00000
  Cl10 Cl 0.30602 0.99143 0.39290 1.00000
  Cl11 Cl 0.80602 0.39290 0.99143 1.00000
  Cl12 Cl 0.69398 0.00857 0.60710 1.00000
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