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Tl3Hg4Au

Alexandria ALEX

Alex-ID: agm005992478 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tl3Hg4Au
Alex-ID
agm005992478
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.79
ų
Cell a
3.5424
Å
Cell b
3.5424
Å
Cell c
17.1167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Hg4Au
Tl
3.00 · 37.5%
Au
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
0.0442
eV/atom
Corrected total energy
-11.4663
eV
Raw total energy
-11.4663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
2.4763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Tl4Hg3 Tl2Au Hg

Computed at

2023-09-14 13:42:51.138321

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: agm005992478).

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 agm005992478
data_agm005992478
_cell_length_a     3.54240
_cell_length_b     3.54240
_cell_length_c     17.11669
_cell_angle_alpha  89.99862
_cell_angle_beta   89.99963
_cell_angle_gamma  89.67275
_cell_volume       214.78664
_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 0.50000 0.50000 0.22738 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.77262 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 1.00000 1.00000 0.90200 1.00000
  Hg2 Hg 0.00000 0.00000 0.09800 1.00000
  Hg3 Hg 1.00000 1.00000 0.36506 1.00000
  Hg4 Hg 0.00000 0.00000 0.63494 1.00000
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