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TlAg(HgCl4)2

Alexandria ALEX

Alex-ID: agm004913601 · Space group: P-1 (#2)

Basic Information

Formula
TlAg(HgCl4)2
Alex-ID
agm004913601
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
356.77
ų
Cell a
7.0388
Å
Cell b
6.4859
Å
Cell c
7.9544
Å
α angle
80.20
°
β angle
85.83
°
γ angle
90.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg(HgCl4)2
Tl
1.00 · 8.3%
Ag
1.00 · 8.3%
Hg
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.9618
eV/atom
Corrected total energy
-27.5112
eV
Raw total energy
-27.5112
eV

Electronic Structure

Indirect band gap
0.7601
eV
Direct band gap
0.8338
eV
DOS at Fermi level
-0.1105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

HgCl2 TlCl3 Ag3Cl4 Tl2Ag4Cl9

Computed at

2022-12-19 13:31:15.664782

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: agm004913601).

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 agm004913601
data_agm004913601
_cell_length_a     7.03876
_cell_length_b     6.48591
_cell_length_c     7.95440
_cell_angle_alpha  80.19643
_cell_angle_beta   85.83126
_cell_angle_gamma  90.74423
_cell_volume       356.77240
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.51645 0.50932 0.75340 1.00000
  Hg2 Hg 0.48355 0.49068 0.24660 1.00000
  Cl1 Cl 0.13893 0.78862 0.26820 1.00000
  Cl2 Cl 0.63725 0.73793 0.02306 1.00000
  Cl3 Cl 0.86860 0.23957 0.25450 1.00000
  Cl4 Cl 0.86107 0.21138 0.73180 1.00000
  Cl5 Cl 0.36275 0.26207 0.97694 1.00000
  Cl6 Cl 0.13140 0.76043 0.74550 1.00000
  Cl7 Cl 0.64585 0.74976 0.51147 1.00000
  Cl8 Cl 0.35415 0.25024 0.48853 1.00000
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