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Tl5Hg4Au3

Alexandria ALEX

Alex-ID: agm005693265 · Space group: C2/m (#12)

Basic Information

Formula
Tl5Hg4Au3
Alex-ID
agm005693265
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.98
ų
Cell a
5.7093
Å
Cell b
8.1563
Å
Cell c
7.9575
Å
α angle
108.78
°
β angle
89.99
°
γ angle
110.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Hg4Au3
Tl
5.00 · 41.7%
Hg
4.00 · 33.3%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-22.8419
eV
Raw total energy
-22.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
4.3542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_71_spg12

Decomposition

Tl4Au3 Tl2Au Hg

Computed at

2023-06-29 12:00:56.955521

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: agm005693265).

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 agm005693265
data_agm005693265
_cell_length_a     5.70926
_cell_length_b     8.15628
_cell_length_c     7.95750
_cell_angle_alpha  108.77676
_cell_angle_beta   89.99040
_cell_angle_gamma  110.49179
_cell_volume       325.97533
_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 0.41537 0.83074 0.78268 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.33229 0.66460 0.16400 1.00000
  Tl4 Tl 0.66771 0.33540 0.83600 1.00000
  Tl5 Tl 0.58463 0.16926 0.21732 1.00000
  Hg1 Hg 0.91257 0.82514 0.03784 1.00000
  Hg2 Hg 0.80467 0.60936 0.61362 1.00000
  Hg3 Hg 0.19533 0.39064 0.38638 1.00000
  Hg4 Hg 0.08743 0.17486 0.96216 1.00000
  Au1 Au 0.78469 0.56938 0.23807 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  Au3 Au 0.21531 0.43062 0.76193 1.00000
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