Navigation

HEAS Data Platform · Materials Science Database

AgHgI2

Alexandria ALEX

Alex-ID: agm002043976 · Space group: P1 (#1)

Basic Information

Formula
AgHgI2
Alex-ID
agm002043976
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.85
ų
Cell a
4.5920
Å
Cell b
6.4962
Å
Cell c
10.9675
Å
α angle
81.69
°
β angle
80.23
°
γ angle
86.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHgI2
I
4.00 · 50.0%
Hg
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.2210
eV/atom
Corrected total energy
-14.3929
eV
Raw total energy
-14.3929
eV

Electronic Structure

Indirect band gap
1.2150
eV
Direct band gap
1.2440
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3034_spg1

Decomposition

Ag2HgI4 Hg

Computed at

2021-09-22 23:22:08

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: agm002043976).

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 agm002043976
data_agm002043976
_cell_length_a     4.59201
_cell_length_b     6.49617
_cell_length_c     10.96750
_cell_angle_alpha  81.68732
_cell_angle_beta   80.23297
_cell_angle_gamma  86.70058
_cell_volume       318.85330
_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
  I1 I 0.51135 0.92575 0.93960 1.00000
  I2 I 0.21717 0.59692 0.30960 1.00000
  I3 I 0.64453 0.04627 0.51077 1.00000
  I4 I 0.04586 0.49795 0.76075 1.00000
  Hg1 Hg 0.02470 0.11150 0.07521 1.00000
  Hg2 Hg 0.70322 0.32098 0.24718 1.00000
  Ag1 Ag 0.15756 0.77833 0.54064 1.00000
  Ag2 Ag 0.58164 0.25693 0.72522 1.00000
Get direct link