Navigation

HEAS Data Platform · Materials Science Database

AgHg2ClO2

Alexandria ALEX

Alex-ID: agm004746367 · Space group: P2_1/m (#11)

Basic Information

Formula
AgHg2ClO2
Alex-ID
agm004746367
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
316.80
ų
Cell a
5.9326
Å
Cell b
7.5115
Å
Cell c
8.0109
Å
α angle
117.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg2ClO2
Ag
2.00 · 16.7%
Hg
4.00 · 33.3%
Cl
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1828
eV/atom
Formation energy
-0.4675
eV/atom
Corrected total energy
-35.0969
eV
Raw total energy
-32.2877
eV

Electronic Structure

Indirect band gap
0.5374
eV
Direct band gap
0.7625
eV
DOS at Fermi level
-0.2214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_372_spg11

Decomposition

HgO AgCl

Computed at

2022-07-11 14:06:07.121782

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: agm004746367).

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 agm004746367
data_agm004746367
_cell_length_a     5.93263
_cell_length_b     7.51151
_cell_length_c     8.01092
_cell_angle_alpha  117.45077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.79595
_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 0.25000 0.02387 0.99956 1.00000
  Ag2 Ag 0.75000 0.97613 0.00044 1.00000
  Hg1 Hg 0.25000 0.17208 0.46865 1.00000
  Hg2 Hg 0.25000 0.56570 0.66088 1.00000
  Hg3 Hg 0.75000 0.82792 0.53135 1.00000
  Hg4 Hg 0.75000 0.43430 0.33912 1.00000
  Cl1 Cl 0.75000 0.19252 0.65227 1.00000
  Cl2 Cl 0.25000 0.80748 0.34773 1.00000
  O1 O 0.51160 0.15067 0.18723 1.00000
  O2 O 0.98840 0.15067 0.18723 1.00000
  O3 O 0.01160 0.84933 0.81277 1.00000
  O4 O 0.48840 0.84933 0.81277 1.00000
Get direct link