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Ag2Hg(ICl)2

Alexandria ALEX

Alex-ID: agm090892545 · Space group: P-1 (#2)

Basic Information

Formula
Ag2Hg(ICl)2
Alex-ID
agm090892545
Elements
4
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.73
ų
Cell a
4.4246
Å
Cell b
7.2923
Å
Cell c
8.5106
Å
α angle
71.82
°
β angle
63.26
°
γ angle
76.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Hg(ICl)2
Ag
2.00 · 28.6%
Hg
1.00 · 14.3%
I
2.00 · 28.6%
Cl
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.5276
eV/atom
Corrected total energy
-15.3646
eV
Raw total energy
-15.3646
eV

Electronic Structure

Indirect band gap
1.6047
eV
Direct band gap
1.6798
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_486_spg12

Decomposition

AgI HgCl2

Computed at

2025-06-22 12:09:03

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: agm090892545).

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 agm090892545
data_agm090892545
_cell_length_a     4.42462
_cell_length_b     7.29230
_cell_length_c     8.51060
_cell_angle_alpha  71.81527
_cell_angle_beta   63.25937
_cell_angle_gamma  76.79196
_cell_volume       231.72575
_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 0.89804 0.80819 0.51170 1.00000
  Ag2 Ag 0.10196 0.19181 0.48830 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  I1 I 0.31003 0.70717 0.17834 1.00000
  I2 I 0.68997 0.29283 0.82166 1.00000
  Cl1 Cl 0.25743 0.78982 0.68555 1.00000
  Cl2 Cl 0.74257 0.21018 0.31445 1.00000
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