Navigation

HEAS Data Platform · Materials Science Database

Tl5Hg2

Alexandria ALEX

Alex-ID: agm012052211 · Space group: Cmmm (#65)

Basic Information

Formula
Tl5Hg2
Alex-ID
agm012052211
Elements
2
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.86
ų
Cell a
17.8897
Å
Cell b
17.8897
Å
Cell c
3.4122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
169.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Hg2
Tl
5.00 · 71.4%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
0.0127
eV/atom
Corrected total energy
-12.4643
eV
Raw total energy
-12.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_655_spg65

Decomposition

Tl4Hg3 Tl

Computed at

2025-06-12 05:22:53

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: agm012052211).

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 agm012052211
data_agm012052211
_cell_length_a     17.88970
_cell_length_b     17.88970
_cell_length_c     3.41224
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  169.02748
_cell_volume       207.86037
_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 0.57698 0.42302 0.50000 1.00000
  Tl2 Tl 0.42302 0.57698 0.50000 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.70736 0.29264 0.50000 1.00000
  Tl5 Tl 0.29264 0.70736 0.50000 1.00000
  Hg1 Hg 0.85824 0.14176 0.00000 1.00000
  Hg2 Hg 0.14176 0.85824 0.00000 1.00000
Get direct link