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AgHgI3

Alexandria ALEX

Alex-ID: agm005759832 · Space group: C2/m (#12)

Basic Information

Formula
AgHgI3
Alex-ID
agm005759832
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.13
ų
Cell a
4.4423
Å
Cell b
7.9267
Å
Cell c
12.2350
Å
α angle
94.59
°
β angle
90.00
°
γ angle
106.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHgI3
Ag
2.00 · 20.0%
Hg
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-18.1244
eV
Raw total energy
-18.1244
eV

Electronic Structure

Indirect band gap
1.0641
eV
Direct band gap
1.1254
eV
DOS at Fermi level
-0.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5178_spg12

Decomposition

Ag2HgI4 HgI2

Computed at

2023-07-02 18:15:59.203149

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: agm005759832).

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 agm005759832
data_agm005759832
_cell_length_a     4.44231
_cell_length_b     7.92674
_cell_length_c     12.23496
_cell_angle_alpha  94.58701
_cell_angle_beta   90.00000
_cell_angle_gamma  106.27275
_cell_volume       412.13252
_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 0.33266 0.66533 0.11982 1.00000
  Ag2 Ag 0.66734 0.33467 0.88018 1.00000
  Hg1 Hg 0.07746 0.15491 0.27916 1.00000
  Hg2 Hg 0.92254 0.84509 0.72084 1.00000
  I1 I 0.64021 0.28043 0.41150 1.00000
  I2 I 0.35979 0.71957 0.58850 1.00000
  I3 I 0.14495 0.28990 0.06765 1.00000
  I4 I 0.85505 0.71010 0.93235 1.00000
  I5 I 0.88833 0.77667 0.26107 1.00000
  I6 I 0.11167 0.22333 0.73893 1.00000
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