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Ag4HgCl5

Alexandria ALEX

Alex-ID: agm006125622 · Space group: C2/m (#12)

Basic Information

Formula
Ag4HgCl5
Alex-ID
agm006125622
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.80
ų
Cell a
3.9167
Å
Cell b
8.4762
Å
Cell c
8.2162
Å
α angle
108.55
°
β angle
90.00
°
γ angle
103.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4HgCl5
Ag
4.00 · 40.0%
Hg
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.6579
eV/atom
Corrected total energy
-24.6142
eV
Raw total energy
-24.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_185_spg12

Decomposition

HgCl AgCl

Computed at

2023-10-10 21:52:50

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: agm006125622).

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 agm006125622
data_agm006125622
_cell_length_a     3.91672
_cell_length_b     8.47618
_cell_length_c     8.21623
_cell_angle_alpha  108.54758
_cell_angle_beta   89.99987
_cell_angle_gamma  103.35852
_cell_volume       250.80493
_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
  Ag1 Ag 0.70064 0.40128 0.16699 1.00000
  Ag2 Ag 0.00355 0.00711 0.27280 1.00000
  Ag3 Ag 0.29936 0.59872 0.83301 1.00000
  Ag4 Ag 0.99645 0.99289 0.72720 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.16239 0.32479 0.34146 1.00000
  Cl2 Cl 0.15398 0.30796 0.89418 1.00000
  Cl3 Cl 0.84602 0.69204 0.10582 1.00000
  Cl4 Cl 0.50000 0.00000 0.50000 1.00000
  Cl5 Cl 0.83761 0.67521 0.65854 1.00000
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