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Tl3Hg5

Alexandria ALEX

Alex-ID: agm017889389 · Space group: Fmmm (#69)

Basic Information

Formula
Tl3Hg5
Alex-ID
agm017889389
Elements
2
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
228.69
ų
Cell a
5.9188
Å
Cell b
5.9188
Å
Cell c
7.6360
Å
α angle
73.47
°
β angle
106.53
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Hg5
Tl
3.00 · 37.5%
Hg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-8.7128
eV
Raw total energy
-8.7128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_89_spg12

Decomposition

Tl4Hg3 Hg

Computed at

2025-07-01 20:55:54

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: agm017889389).

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 agm017889389
data_agm017889389
_cell_length_a     5.91879
_cell_length_b     5.91879
_cell_length_c     7.63603
_cell_angle_alpha  73.46772
_cell_angle_beta   106.53228
_cell_angle_gamma  75.14882
_cell_volume       228.69041
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.74567 0.25433 0.49082 1.00000
  Tl3 Tl 0.25433 0.74567 0.50918 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.37891 0.12122 0.75400 1.00000
  Hg3 Hg 0.62109 0.87878 0.24600 1.00000
  Hg4 Hg 0.12122 0.37891 0.24600 1.00000
  Hg5 Hg 0.87878 0.62109 0.75400 1.00000
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