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GaHgCl6

Alexandria ALEX

Alex-ID: agm003767005 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
GaHgCl6
Alex-ID
agm003767005
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.45
ų
Cell a
6.7985
Å
Cell b
6.7985
Å
Cell c
6.8477
Å
α angle
100.74
°
β angle
100.74
°
γ angle
124.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHgCl6
Ga
1.00 · 12.5%
Hg
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-1.0562
eV/atom
Corrected total energy
-19.3627
eV
Raw total energy
-19.3627
eV

Electronic Structure

Indirect band gap
0.4944
eV
Direct band gap
0.5676
eV
DOS at Fermi level
-0.1215
Total magnetisation
1.0108
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

Ga2HgCl8 HgCl4

Computed at

2022-04-19 23:39:47.103886

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: agm003767005).

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 agm003767005
data_agm003767005
_cell_length_a     6.79848
_cell_length_b     6.79848
_cell_length_c     6.84766
_cell_angle_alpha  100.73684
_cell_angle_beta   100.73684
_cell_angle_gamma  124.38623
_cell_volume       239.45452
_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
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20720 0.20720 0.65586 1.00000
  Cl2 Cl 0.43837 0.15878 0.25224 1.00000
  Cl3 Cl 0.79280 0.79280 0.34414 1.00000
  Cl4 Cl 0.84122 0.56163 0.74776 1.00000
  Cl5 Cl 0.56163 0.84122 0.74776 1.00000
  Cl6 Cl 0.15878 0.43837 0.25224 1.00000
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