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Ag3Hg2S2Cl3

Alexandria ALEX

Alex-ID: agm079552663 · Space group: I2_13 (#199)

Alexandria Database API

Basic Information

Formula
Ag3Hg2S2Cl3
Alex-ID
agm079552663
Elements
4
Sites
20
Space group
I2_13 (#199)
Crystal system
cubic
Volume
674.53
ų
Cell a
9.5692
Å
Cell b
9.5692
Å
Cell c
9.5692
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Hg2S2Cl3
Ag
6.00 · 30.0%
Hg
4.00 · 20.0%
S
4.00 · 20.0%
Cl
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.5954
eV/atom
Corrected total energy
-54.4926
eV
Raw total energy
-51.8388
eV

Electronic Structure

Indirect band gap
1.2761
eV
Direct band gap
1.3242
eV
DOS at Fermi level
-0.0121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_68_spg199

Decomposition

AgHgSCl AgCl

Computed at

2025-03-24 10:42:37

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: agm079552663).

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 agm079552663
data_agm079552663
_cell_length_a     9.56917
_cell_length_b     9.56917
_cell_length_c     9.56917
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       674.53047
_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 0.75194 0.50194 0.25000 1.00000
  Ag2 Ag 0.74806 0.99806 0.75000 1.00000
  Ag3 Ag 0.25000 0.75194 0.50194 1.00000
  Ag4 Ag 0.75000 0.74806 0.99806 1.00000
  Ag5 Ag 0.50194 0.25000 0.75194 1.00000
  Ag6 Ag 0.99806 0.75000 0.74806 1.00000
  Hg1 Hg 0.17387 0.17387 0.17387 1.00000
  Hg2 Hg 0.00000 0.32613 0.50000 1.00000
  Hg3 Hg 0.32613 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.32613 1.00000
  S1 S 0.91963 0.91963 0.91963 1.00000
  S2 S 0.00000 0.58037 0.50000 1.00000
  S3 S 0.58037 0.50000 0.00000 1.00000
  S4 S 0.50000 0.00000 0.58037 1.00000
  Cl1 Cl 0.48924 0.23924 0.25000 1.00000
  Cl2 Cl 0.01076 0.26076 0.75000 1.00000
  Cl3 Cl 0.25000 0.48924 0.23924 1.00000
  Cl4 Cl 0.75000 0.01076 0.26076 1.00000
  Cl5 Cl 0.23924 0.25000 0.48924 1.00000
  Cl6 Cl 0.26076 0.75000 0.01076 1.00000
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