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Tl3Ag2Hg7

Alexandria ALEX

Alex-ID: agm101831742 · Space group: R-3m (#166)

Basic Information

Formula
Tl3Ag2Hg7
Alex-ID
agm101831742
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
318.95
ų
Cell a
10.1806
Å
Cell b
10.1806
Å
Cell c
10.1806
Å
α angle
35.56
°
β angle
35.56
°
γ angle
35.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Ag2Hg7
Tl
3.00 · 25.0%
Ag
2.00 · 16.7%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0990
eV/atom
Corrected total energy
-14.1399
eV
Raw total energy
-14.1399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Hg Ag Tl4Hg3

Computed at

2025-05-15 08:50:38

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: agm101831742).

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 agm101831742
data_agm101831742
_cell_length_a     10.18059
_cell_length_b     10.18059
_cell_length_c     10.18059
_cell_angle_alpha  35.56054
_cell_angle_beta   35.56054
_cell_angle_gamma  35.56054
_cell_volume       318.95109
_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 0.00000 1.00000
  Tl2 Tl 0.85697 0.85697 0.85697 1.00000
  Tl3 Tl 0.14303 0.14303 0.14303 1.00000
  Ag1 Ag 0.66578 0.66578 0.66578 1.00000
  Ag2 Ag 0.33422 0.33422 0.33422 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.41526 0.41526 0.92503 1.00000
  Hg3 Hg 0.92503 0.41526 0.41526 1.00000
  Hg4 Hg 0.41526 0.92503 0.41526 1.00000
  Hg5 Hg 0.58474 0.58474 0.07497 1.00000
  Hg6 Hg 0.58474 0.07497 0.58474 1.00000
  Hg7 Hg 0.07497 0.58474 0.58474 1.00000
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