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Ag4Hg4S4ICl3

Alexandria ALEX

Alex-ID: agm011005692 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ag4Hg4S4ICl3
Alex-ID
agm011005692
Elements
5
Sites
16
Space group
Pm (#6)
Crystal system
monoclinic
Volume
435.80
ų
Cell a
4.5373
Å
Cell b
7.0807
Å
Cell c
13.5651
Å
α angle
89.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Hg4S4ICl3
Ag
4.00 · 25.0%
Hg
4.00 · 25.0%
S
4.00 · 25.0%
I
1.00 · 6.3%
Cl
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.5627
eV/atom
Corrected total energy
-43.6727
eV
Raw total energy
-41.0189
eV

Electronic Structure

Indirect band gap
1.1059
eV
Direct band gap
1.1196
eV
DOS at Fermi level
-0.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4E4_3_spg1

Decomposition

AgHgSCl HgS Ag2HgSI2

Computed at

2024-03-08 06:44:31.557631

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: agm011005692).

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 agm011005692
data_agm011005692
_cell_length_a     4.53728
_cell_length_b     7.08069
_cell_length_c     13.56507
_cell_angle_alpha  89.82775
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       435.80352
_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 0.79286 0.54387 1.00000
  Ag2 Ag 0.00000 0.20550 0.45350 1.00000
  Ag3 Ag 0.00000 0.28292 0.94579 1.00000
  Ag4 Ag 0.00000 0.67110 0.05983 1.00000
  Hg1 Hg 0.50000 0.61943 0.75309 1.00000
  Hg2 Hg 0.50000 0.37656 0.24490 1.00000
  Hg3 Hg 0.50000 0.12191 0.72784 1.00000
  Hg4 Hg 0.50000 0.87789 0.26913 1.00000
  S1 S 0.50000 0.85037 0.61877 1.00000
  S2 S 0.50000 0.14697 0.37750 1.00000
  S3 S 0.50000 0.34768 0.86235 1.00000
  S4 S 0.50000 0.64937 0.13761 1.00000
  I1 I 0.00000 0.85643 0.87963 1.00000
  Cl1 Cl 0.00000 0.19892 0.12972 1.00000
  Cl2 Cl 0.00000 0.34506 0.62563 1.00000
  Cl3 Cl 0.00000 0.65705 0.37085 1.00000
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