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Tl2CdHg5Au

Alexandria ALEX

Alex-ID: agm005167934 · Space group: I4mm (#107)

Basic Information

Formula
Tl2CdHg5Au
Alex-ID
agm005167934
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
252.08
ų
Cell a
6.9920
Å
Cell b
6.9920
Å
Cell c
6.9920
Å
α angle
95.64
°
β angle
116.80
°
γ angle
116.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CdHg5Au
Tl
2.00 · 22.2%
Cd
1.00 · 11.1%
Hg
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
0.0512
eV/atom
Corrected total energy
-10.2770
eV
Raw total energy
-10.2770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Tl4Hg3 CdAu Hg

Computed at

2023-01-21 07:01:20.688623

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: agm005167934).

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 agm005167934
data_agm005167934
_cell_length_a     6.99197
_cell_length_b     6.99197
_cell_length_c     6.99197
_cell_angle_alpha  95.64477
_cell_angle_beta   116.79629
_cell_angle_gamma  116.79629
_cell_volume       252.08361
_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 0.25591 0.75591 1.00000
  Tl2 Tl 0.50000 0.75591 0.25591 1.00000
  Cd1 Cd 0.00000 0.69420 0.69420 1.00000
  Hg1 Hg 0.53707 0.27566 0.27566 1.00000
  Hg2 Hg 0.46293 0.73859 0.73859 1.00000
  Hg3 Hg 1.00000 0.73859 0.27566 1.00000
  Hg4 Hg 1.00000 0.27566 0.73859 1.00000
  Hg5 Hg 1.00000 0.28363 0.28363 1.00000
  Au1 Au 1.00000 0.98188 0.98188 1.00000
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