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Tl3(Hg2Au)2

Alexandria ALEX

Alex-ID: agm003333005 · Space group: C2/m (#12)

Basic Information

Formula
Tl3(Hg2Au)2
Alex-ID
agm003333005
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.23
ų
Cell a
3.8373
Å
Cell b
7.2095
Å
Cell c
9.1209
Å
α angle
89.61
°
β angle
90.00
°
γ angle
105.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(Hg2Au)2
Tl
3.00 · 33.3%
Hg
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-14.9384
eV
Raw total energy
-14.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_313_spg12

Decomposition

Tl4Au3 Tl2Au Hg

Computed at

2022-01-27 00:44:09.877229

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: agm003333005).

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 agm003333005
data_agm003333005
_cell_length_a     3.83732
_cell_length_b     7.20954
_cell_length_c     9.12095
_cell_angle_alpha  89.61118
_cell_angle_beta   90.00000
_cell_angle_gamma  105.43398
_cell_volume       243.22831
_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 0.63117 0.26234 0.72252 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.36883 0.73766 0.27748 1.00000
  Hg1 Hg 0.68271 0.36542 0.08738 1.00000
  Hg2 Hg 0.31729 0.63458 0.91262 1.00000
  Hg3 Hg 0.94308 0.88617 0.64492 1.00000
  Hg4 Hg 0.05692 0.11383 0.35508 1.00000
  Au1 Au 0.71288 0.42576 0.39952 1.00000
  Au2 Au 0.28712 0.57424 0.60048 1.00000
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