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Ag5(HgCl6)2

Alexandria ALEX

Alex-ID: agm003370448 · Space group: C2/m (#12)

Basic Information

Formula
Ag5(HgCl6)2
Alex-ID
agm003370448
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
517.99
ų
Cell a
7.4468
Å
Cell b
8.1135
Å
Cell c
9.8034
Å
α angle
99.03
°
β angle
90.00
°
γ angle
117.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(HgCl6)2
Ag
5.00 · 26.3%
Hg
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.7915
eV/atom
Corrected total energy
-45.0632
eV
Raw total energy
-45.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.2854
Total magnetisation
1.5064
μB

Additional Information

Prototype ID

A2B5C12_100_spg12

Decomposition

Ag3Cl4 AgCl2 HgCl2

Computed at

2022-02-06 17:32:36.953526

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: agm003370448).

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 agm003370448
data_agm003370448
_cell_length_a     7.44681
_cell_length_b     8.11352
_cell_length_c     9.80336
_cell_angle_alpha  99.02607
_cell_angle_beta   90.00000
_cell_angle_gamma  117.31701
_cell_volume       517.99384
_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 0.25716 0.51432 0.50041 1.00000
  Ag2 Ag 0.25151 0.50301 0.00148 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.74849 0.49699 0.99852 1.00000
  Ag5 Ag 0.74284 0.48568 0.49959 1.00000
  Hg1 Hg 0.74831 1.00000 1.00000 1.00000
  Hg2 Hg 0.25169 0.00000 0.00000 1.00000
  Cl1 Cl 0.95501 0.91002 0.16537 1.00000
  Cl2 Cl 0.05045 0.60112 0.85438 1.00000
  Cl3 Cl 0.55067 0.60112 0.85438 1.00000
  Cl4 Cl 0.10924 0.74294 0.49992 1.00000
  Cl5 Cl 0.63370 0.74294 0.49992 1.00000
  Cl6 Cl 0.54798 0.09596 0.83743 1.00000
  Cl7 Cl 0.45202 0.90404 0.16257 1.00000
  Cl8 Cl 0.89076 0.25706 0.50008 1.00000
  Cl9 Cl 0.36630 0.25706 0.50008 1.00000
  Cl10 Cl 0.94955 0.39888 0.14562 1.00000
  Cl11 Cl 0.44933 0.39888 0.14562 1.00000
  Cl12 Cl 0.04499 0.08998 0.83463 1.00000
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