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TlHg5

Alexandria ALEX

Alex-ID: agm042575459 · Space group: C2/m (#12)

Basic Information

Formula
TlHg5
Alex-ID
agm042575459
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.12
ų
Cell a
6.4346
Å
Cell b
6.4346
Å
Cell c
11.6169
Å
α angle
69.88
°
β angle
110.12
°
γ angle
130.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg5
Tl
2.00 · 16.7%
Hg
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
0.0322
eV/atom
Corrected total energy
-7.9561
eV
Raw total energy
-7.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
2.2359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1881_spg160

Decomposition

Tl4Hg3 Hg

Computed at

2025-03-04 21:51:47

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: agm042575459).

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 agm042575459
data_agm042575459
_cell_length_a     6.43457
_cell_length_b     6.43457
_cell_length_c     11.61689
_cell_angle_alpha  69.87514
_cell_angle_beta   110.12486
_cell_angle_gamma  130.78130
_cell_volume       337.11578
_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 0.08440 0.91560 0.25041 1.00000
  Tl2 Tl 0.91560 0.08440 0.74959 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.66251 0.33749 0.49478 1.00000
  Hg3 Hg 0.58817 0.41183 0.74926 1.00000
  Hg4 Hg 0.41183 0.58817 0.25074 1.00000
  Hg5 Hg 0.33749 0.66251 0.50522 1.00000
  Hg6 Hg 0.17167 0.82833 0.00053 1.00000
  Hg7 Hg 0.75490 0.24510 0.25018 1.00000
  Hg8 Hg 0.24510 0.75490 0.74982 1.00000
  Hg9 Hg 0.82833 0.17167 0.99947 1.00000
  Hg10 Hg 0.00000 0.00000 0.50000 1.00000
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