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Ag(Hg3I)2

Alexandria ALEX

Alex-ID: agm005690819 · Space group: P2/m (#10)

Basic Information

Formula
Ag(Hg3I)2
Alex-ID
agm005690819
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
284.87
ų
Cell a
4.3074
Å
Cell b
10.9567
Å
Cell c
7.1145
Å
α angle
58.06
°
β angle
91.11
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(Hg3I)2
Ag
1.00 · 11.1%
Hg
6.00 · 66.7%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.0435
eV/atom
Corrected total energy
-8.5085
eV
Raw total energy
-8.5085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1762_spg10

Decomposition

Ag2HgI4 Hg

Computed at

2023-07-12 08:50:08.391222

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: agm005690819).

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 agm005690819
data_agm005690819
_cell_length_a     4.30741
_cell_length_b     10.95667
_cell_length_c     7.11446
_cell_angle_alpha  58.05691
_cell_angle_beta   91.10626
_cell_angle_gamma  90.54592
_cell_volume       284.86959
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.99146 0.86526 0.71143 1.00000
  Hg2 Hg 0.00854 0.13474 0.28857 1.00000
  Hg3 Hg 0.50334 0.34644 0.00789 1.00000
  Hg4 Hg 0.00264 0.45517 0.32689 1.00000
  Hg5 Hg 0.99736 0.54483 0.67311 1.00000
  Hg6 Hg 0.49666 0.65356 0.99211 1.00000
  I1 I 0.49041 0.81691 0.30377 1.00000
  I2 I 0.50959 0.18309 0.69623 1.00000
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