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AgHg3Cl7

Alexandria ALEX

Alex-ID: agm005963660 · Space group: C2/m (#12)

Basic Information

Formula
AgHg3Cl7
Alex-ID
agm005963660
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.07
ų
Cell a
4.8043
Å
Cell b
10.3102
Å
Cell c
10.3102
Å
α angle
124.60
°
β angle
94.60
°
γ angle
94.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg3Cl7
Ag
1.00 · 9.1%
Hg
3.00 · 27.3%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.8633
eV/atom
Corrected total energy
-22.2070
eV
Raw total energy
-22.2070
eV

Electronic Structure

Indirect band gap
1.6656
eV
Direct band gap
2.4880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_235_spg12

Decomposition

HgCl2 AgCl

Computed at

2023-08-11 15:29:59.697465

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: agm005963660).

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 agm005963660
data_agm005963660
_cell_length_a     4.80430
_cell_length_b     10.31021
_cell_length_c     10.31020
_cell_angle_alpha  124.60110
_cell_angle_beta   94.59835
_cell_angle_gamma  94.59839
_cell_volume       414.06928
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.81902 0.18098 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Hg3 Hg 1.00000 0.18098 0.81902 1.00000
  Cl1 Cl 0.23131 0.17829 0.17829 1.00000
  Cl2 Cl 0.27056 0.00082 0.64589 1.00000
  Cl3 Cl 0.72944 0.35411 0.99918 1.00000
  Cl4 Cl 0.27056 0.64589 0.00082 1.00000
  Cl5 Cl 0.00000 0.50000 0.50000 1.00000
  Cl6 Cl 0.72944 0.99918 0.35411 1.00000
  Cl7 Cl 0.76869 0.82171 0.82171 1.00000
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