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Ag(Hg2I)2

Alexandria ALEX

Alex-ID: agm096235048 · Space group: Pmmm (#47)

Basic Information

Formula
Ag(Hg2I)2
Alex-ID
agm096235048
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
246.66
ų
Cell a
5.1495
Å
Cell b
5.5112
Å
Cell c
8.6915
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(Hg2I)2
Ag
1.00 · 14.3%
Hg
4.00 · 57.1%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-7.5139
eV
Raw total energy
-7.5139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

Ag2HgI4 Hg

Computed at

2025-04-10 13:20:12

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: agm096235048).

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 agm096235048
data_agm096235048
_cell_length_a     5.14945
_cell_length_b     5.51124
_cell_length_c     8.69150
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.66345
_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 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.18987 1.00000
  Hg2 Hg 0.50000 0.50000 0.65812 1.00000
  Hg3 Hg 0.50000 0.50000 0.34188 1.00000
  Hg4 Hg 0.00000 0.50000 0.81013 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
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