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Tl2In5Hg6

Alexandria ALEX

Alex-ID: agm005658114 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Tl2In5Hg6
Alex-ID
agm005658114
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
722.42
ų
Cell a
3.5208
Å
Cell b
11.8256
Å
Cell c
17.3509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In5Hg6
Tl
4.00 · 15.4%
In
10.00 · 38.5%
Hg
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
0.0551
eV/atom
Corrected total energy
-40.0613
eV
Raw total energy
-40.0613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Hg In Tl4Hg3

Computed at

2023-06-20 01:12:24.347309

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: agm005658114).

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 agm005658114
data_agm005658114
_cell_length_a     3.52083
_cell_length_b     11.82563
_cell_length_c     17.35091
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       722.42230
_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 0.36923 0.26508 1.00000
  Tl2 Tl 1.00000 0.63077 0.73492 1.00000
  Tl3 Tl 1.00000 0.86923 0.23492 1.00000
  Tl4 Tl 0.00000 0.13077 0.76508 1.00000
  In1 In 0.50000 0.32414 0.44130 1.00000
  In2 In 0.50000 0.67586 0.55870 1.00000
  In3 In 0.50000 0.82414 0.05870 1.00000
  In4 In 0.50000 0.17586 0.94130 1.00000
  In5 In 0.50000 0.61628 0.27096 1.00000
  In6 In 0.50000 0.38372 0.72904 1.00000
  In7 In 0.50000 0.11628 0.22904 1.00000
  In8 In 0.50000 0.88372 0.77096 1.00000
  In9 In 0.50000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 1.00000 0.11135 0.37622 1.00000
  Hg2 Hg 0.00000 0.88865 0.62378 1.00000
  Hg3 Hg 1.00000 0.61135 0.12378 1.00000
  Hg4 Hg 0.00000 0.38865 0.87622 1.00000
  Hg5 Hg 0.50000 0.30097 0.10316 1.00000
  Hg6 Hg 0.50000 0.69903 0.89684 1.00000
  Hg7 Hg 0.50000 0.80097 0.39684 1.00000
  Hg8 Hg 0.50000 0.19903 0.60316 1.00000
  Hg9 Hg 1.00000 0.55749 0.41905 1.00000
  Hg10 Hg 0.00000 0.44251 0.58095 1.00000
  Hg11 Hg 0.00000 0.05749 0.08095 1.00000
  Hg12 Hg 1.00000 0.94251 0.91905 1.00000
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