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Tl17Hg11Au

Alexandria ALEX

Alex-ID: agm005586902 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Tl17Hg11Au
Alex-ID
agm005586902
Elements
3
Sites
29
Space group
Cm (#8)
Crystal system
monoclinic
Volume
835.58
ų
Cell a
10.2953
Å
Cell b
10.2953
Å
Cell c
10.2780
Å
α angle
109.66
°
β angle
109.66
°
γ angle
109.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl17Hg11Au
Tl
17.00 · 58.6%
Hg
11.00 · 37.9%
Au
1.00 · 3.4%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0176
eV/atom
Corrected total energy
-46.9629
eV
Raw total energy
-46.9629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
9.0527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11C17_2_spg8

Decomposition

Tl4Hg3 Tl2Au Tl

Computed at

2023-06-09 04:41:19.509386

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: agm005586902).

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 agm005586902
data_agm005586902
_cell_length_a     10.29525
_cell_length_b     10.29525
_cell_length_c     10.27800
_cell_angle_alpha  109.65943
_cell_angle_beta   109.65943
_cell_angle_gamma  109.38558
_cell_volume       835.58340
_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 0.00790 0.00790 0.34688 1.00000
  Tl2 Tl 0.70831 0.70831 0.30902 1.00000
  Tl3 Tl 0.62830 0.62830 0.63274 1.00000
  Tl4 Tl 0.36855 0.36855 0.68962 1.00000
  Tl5 Tl 0.99116 0.99116 0.99126 1.00000
  Tl6 Tl 0.33239 0.59016 0.00807 1.00000
  Tl7 Tl 0.40364 0.72859 0.39993 1.00000
  Tl8 Tl 0.99683 0.30573 0.61032 1.00000
  Tl9 Tl 0.98969 0.36164 0.99377 1.00000
  Tl10 Tl 0.27159 0.65431 0.66247 1.00000
  Tl11 Tl 0.60935 0.99992 0.31853 1.00000
  Tl12 Tl 0.99992 0.60935 0.31853 1.00000
  Tl13 Tl 0.65431 0.27159 0.66247 1.00000
  Tl14 Tl 0.36164 0.98969 0.99377 1.00000
  Tl15 Tl 0.30573 0.99683 0.61032 1.00000
  Tl16 Tl 0.72859 0.40364 0.39993 1.00000
  Tl17 Tl 0.59016 0.33239 0.00807 1.00000
  Hg1 Hg 0.19925 0.19925 0.86756 1.00000
  Hg2 Hg 0.62263 0.80241 0.98811 1.00000
  Hg3 Hg 0.18474 0.36773 0.33052 1.00000
  Hg4 Hg 0.81234 0.00435 0.64998 1.00000
  Hg5 Hg 0.61888 0.00498 0.81985 1.00000
  Hg6 Hg 0.82480 0.18826 0.19103 1.00000
  Hg7 Hg 0.18826 0.82480 0.19103 1.00000
  Hg8 Hg 0.00498 0.61888 0.81985 1.00000
  Hg9 Hg 0.00435 0.81234 0.64998 1.00000
  Hg10 Hg 0.36773 0.18474 0.33052 1.00000
  Hg11 Hg 0.80241 0.62263 0.98811 1.00000
  Au1 Au 0.42155 0.42155 0.21780 1.00000
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